Sample records for theory dft monte

  1. Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

    E-Print Network [OSTI]

    Yeo, Sang Chul

    Ammonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers ...

  2. Monte Carlo Methods in Quantum Field Theory

    E-Print Network [OSTI]

    I. Montvay

    2007-05-30T23:59:59.000Z

    In these lecture notes some applications of Monte Carlo integration methods in Quantum Field Theory - in particular in Quantum Chromodynamics - are introduced and discussed.

  3. The Monte Carlo method in quantum field theory

    E-Print Network [OSTI]

    Colin Morningstar

    2007-02-20T23:59:59.000Z

    This series of six lectures is an introduction to using the Monte Carlo method to carry out nonperturbative studies in quantum field theories. Path integrals in quantum field theory are reviewed, and their evaluation by the Monte Carlo method with Markov-chain based importance sampling is presented. Properties of Markov chains are discussed in detail and several proofs are presented, culminating in the fundamental limit theorem for irreducible Markov chains. The example of a real scalar field theory is used to illustrate the Metropolis-Hastings method and to demonstrate the effectiveness of an action-preserving (microcanonical) local updating algorithm in reducing autocorrelations. The goal of these lectures is to provide the beginner with the basic skills needed to start carrying out Monte Carlo studies in quantum field theories, as well as to present the underlying theoretical foundations of the method.

  4. A Wigner Monte Carlo approach to density functional theory

    SciTech Connect (OSTI)

    Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

    2014-08-01T23:59:59.000Z

    In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales very well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.

  5. Monte Carlo tests of Orbital-Free Density Functional Theory

    E-Print Network [OSTI]

    D. I. Palade

    2014-12-12T23:59:59.000Z

    The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte Carlo simulations of the Kohn-Sham potentials. We find that the semiclassical form represents the statistical expectation value of the quantum nature. Based on the numerical results, we propose an empirical correction to the existing functional and an associated method to improve the Orbital-Free results.

  6. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect (OSTI)

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)] [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)

    2014-05-14T23:59:59.000Z

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (?) of Hartree-Fock exchange ranging from ? = 0 to ? = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  7. Monte Carlo simulation methodology of the ghost interface theory for the planar surface tension

    E-Print Network [OSTI]

    Attard, Phil

    Monte Carlo simulation methodology of the ghost interface theory for the planar surface tension October 2003 A novel ``ghost interface'' expression for the surface tension of a planar liquid coexisting phases. Results generated from the ghost interface theory for the surface tension are presented

  8. Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory

    E-Print Network [OSTI]

    Ydri, Badis

    2015-01-01T23:59:59.000Z

    This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of t...

  9. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Revised:7,A Search for muonMiniDFT MiniDFT

  10. Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory

    E-Print Network [OSTI]

    Badis Ydri

    2015-06-05T23:59:59.000Z

    This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of the first part is added at the end of the book.

  11. Monte Carlo and Renormalization Group Effective Potentials in Scalar Field Theories

    E-Print Network [OSTI]

    J. R. Shepard; V. Dmitrašinovi?; J. A. McNeil

    1994-12-29T23:59:59.000Z

    We study constraint effective potentials for various strongly interacting $\\phi^4$ theories. Renormalization group (RG) equations for these quantities are discussed and a heuristic development of a commonly used RG approximation is presented which stresses the relationships among the loop expansion, the Schwinger-Dyson method and the renormalization group approach. We extend the standard RG treatment to account explicitly for finite lattice effects. Constraint effective potentials are then evaluated using Monte Carlo (MC) techniques and careful comparisons are made with RG calculations. Explicit treatment of finite lattice effects is found to be essential in achieving quantitative agreement with the MC effective potentials. Excellent agreement is demonstrated for $d=3$ and $d=4$, O(1) and O(2) cases in both symmetric and broken phases.

  12. Propagation of uncertainties in the nuclear DFT models

    E-Print Network [OSTI]

    Markus Kortelainen

    2014-09-04T23:59:59.000Z

    Parameters of the nuclear density functional theory (DFT) models are usually adjusted to experimental data. As a result they carry certain theoretical error, which, as a consequence, carries out to the predicted quantities. In this work we address the propagation of theoretical error, within the nuclear DFT models, from the model parameters to the predicted observables. In particularly, the focus is set on the Skyrme energy density functional models.

  13. Evaluation of Reaction Rate Theory and Monte Carlo Methods for Application to Radiation-Induced Microstructural Characterization

    SciTech Connect (OSTI)

    Stoller, Roger E [ORNL; Golubov, Stanislav I [ORNL; Becquart, C. S. [Universite de Lille; Domain, C. [EDF R& D, Clamart, France

    2007-08-01T23:59:59.000Z

    The multiscale modeling scheme encompasses models from the atomistic to the continuum scale. Phenomena at the mesoscale are typically simulated using reaction rate theory, Monte Carlo, or phase field models. These mesoscale models are appropriate for application to problems that involve intermediate length scales, and timescales from those characteristic of diffusion to long-term microstructural evolution (~?s to years). Although the rate theory and Monte Carlo models can be used simulate the same phenomena, some of the details are handled quite differently in the two approaches. Models employing the rate theory have been extensively used to describe radiation-induced phenomena such as void swelling and irradiation creep. The primary approximations in such models are time- and spatial averaging of the radiation damage source term, and spatial averaging of the microstructure into an effective medium. Kinetic Monte Carlo models can account for these spatial and temporal correlations; their primary limitation is the computational burden which is related to the size of the simulation cell. A direct comparison of RT and object kinetic MC simulations has been made in the domain of point defect cluster dynamics modeling, which is relevant to the evolution (both nucleation and growth) of radiation-induced defect structures. The primary limitations of the OKMC model are related to computational issues. Even with modern computers, the maximum simulation cell size and the maximum dose (typically much less than 1 dpa) that can be simulated are limited. In contrast, even very detailed RT models can simulate microstructural evolution for doses up 100 dpa or greater in clock times that are relatively short. Within the context of the effective medium, essentially any defect density can be simulated. Overall, the agreement between the two methods is best for irradiation conditions which produce a high density of defects (lower temperature and higher displacement rate), and for materials that have a relatively high density of fixed sinks such as dislocations.

  14. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

    E-Print Network [OSTI]

    Wilkins, John

    Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Enrique R. Batista,1, * Jochen Heyd,2 Richard G. Hennig,3 for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional

  15. DFT --Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we

    E-Print Network [OSTI]

    Ziegler, Tom

    TRIBUTE DFT -- Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we had article ``Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics and considered it just another semi-empirical method.2 Tom, however, realized that DFT was ``Das Future Tool

  16. A Look at general cavity theory through a code incorporating Monte Carlo techniques

    E-Print Network [OSTI]

    Weyland, Mark Duffy

    1989-01-01T23:59:59.000Z

    Weyland, B. S. , Texas A&M University; Chair of Advisory Committee: Dr. John Poston General cavity theory is used to relate the absorbed doses in two different media. A thermoluminescent dosimeter (TLD), which measures an absorbed dose in a medium... parameters, such as photon energy, number of histories, and step size. A flow chart of EGS4 may be seen in Fig. 3. 1 These subroutines may be seen in Appendix l. This code was modified to include a thermoluminescent dosimetry (TLD) chip cavity and a...

  17. Radius of influence for a cosmic-ray soil moisture probe : theory and Monte Carlo simulations.

    SciTech Connect (OSTI)

    Desilets, Darin

    2011-02-01T23:59:59.000Z

    The lateral footprint of a cosmic-ray soil moisture probe was determined using diffusion theory and neutron transport simulations. The footprint is radial and can be described by a single parameter, an e-folding length that is closely related to the slowing down length in air. In our work the slowing down length is defined as the crow-flight distance traveled by a neutron from nuclear emission as a fast neutron to detection at a lower energy threshold defined by the detector. Here the footprint is defined as the area encompassed by two e-fold distances, i.e. the area from which 86% of the recorded neutrons originate. The slowing down length is approximately 150 m at sea level for neutrons detected over a wide range of energies - from 10{sup 0} to 10{sup 5} eV. Both theory and simulations indicate that the slowing down length is inversely proportional to air density and linearly proportional to the height of the sensor above the ground for heights up to 100 m. Simulations suggest that the radius of influence for neutrons >1 eV is only slightly influenced by soil moisture content, and depends weakly on the energy sensitivity of the neutron detector. Good agreement between the theoretical slowing down length in air and the simulated slowing down length near the air/ground interface support the conclusion that the footprint is determined mainly by the neutron scattering properties of air.

  18. Density Functional Theory (DFT) Simulated Annealing (SA)

    E-Print Network [OSTI]

    (x,y,z) Z(x,y,z) - $ %) % $% *) uzR )(YL Vycor ," (CaCO3) #12;( %) % $% *) ! "+!" %, $*$ , ­ #12;* (SiO2

  19. Preliminary Comparison of Reaction Rate theory and Object Kinetic Monte Carlo Simulations of Defect Cluster Dynamics under Irradiation

    SciTech Connect (OSTI)

    Stoller, Roger E [ORNL; Golubov, Stanislav I [ORNL; Becquart, C. S. [Universite de Lille; Domain, C. [EDF R& D, Clamart, France

    2006-09-01T23:59:59.000Z

    The multiscale modeling scheme encompasses models from the atomistic to the continuum scale. Phenomena at the mesoscale are typically simulated using reaction rate theory (RT), Monte Carlo (MC), or phase field models. These mesoscale models are appropriate for application to problems that involve intermediate length scales ( m to >mm), and timescales from diffusion (~ s) to long-term microstructural evolution (~years). Phenomena at this scale have the most direct impact on mechanical properties in structural materials of interest to nuclear energy systems, and are also the most accessible to direct comparison between the results of simulations and experiments. Recent advances in computational power have substantially expanded the range of application for MC models. Although the RT and MC models can be used simulate the same phenomena, many of the details are handled quite differently in the two approaches. A direct comparison of the RT and MC descriptions has been made in the domain of point defect cluster dynamics modeling, which is relevant to both the nucleation and evolution of radiation-induced defect structures. The relative merits and limitations of the two approaches are discussed, and the predictions of the two approaches are compared for specific irradiation conditions.

  20. Adsorption of silver dimer on graphene - A DFT study

    SciTech Connect (OSTI)

    Kaur, Gagandeep, E-mail: gaganj1981@yahoo.com [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and Chandigarh Engineering College, Landran, Mohali-140307, Punjab (India); Gupta, Shuchi [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and University Institute of Engineering and Technology, Panjab University, Chandigarh -160014 (India); Rani, Pooja; Dharamvir, Keya [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)

    2014-04-24T23:59:59.000Z

    We performed a systematic density functional theory (DFT) study of the adsorption of silver dimer (Ag{sub 2}) on graphene using SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) package, in the generalized gradient approximation (GGA). The adsorption energy, geometry, and charge transfer of Ag2-graphene system are calculated. The minimum energy configuration for a silver dimer is parallel to the graphene sheet with its two atoms directly above the centre of carbon-carbon bond. The negligible charge transfer between the dimer and the surface is also indicative of a weak bond. The methodology demonstrated in this paper may be applied to larger silver clusters on graphene sheet.

  1. Materials Theory, Modeling and Simulation | ORNL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Materials Characterization Materials Theory and Simulation Quantum Monte Carlo Density Functional Theory Monte Carlo Ab Initio Molecular Dynamics Chemical and Materials Theory...

  2. The Impact of Misspecifying A Higher Level Nesting Structure in Item Response Theory Models: A Monte Carlo Study

    E-Print Network [OSTI]

    Zhou, Qiong

    2013-08-02T23:59:59.000Z

    Discussion .............................................................................................................. 42 CHAPTER IV STUDY TWO: A MULTILEVEL ITEM RESPONSE THEORY ANALYSIS OF PISA 2009 DATA...

  3. Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense Helium

    E-Print Network [OSTI]

    Militzer, Burkhard

    Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense integral Monte Carlo (PIMC) and density func- tional molecular dynamics (DFT-MD), are applied to study hot excitation mecha- nisms that determine their behavior at high temperature. The helium atom has two ionization

  4. Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange

    SciTech Connect (OSTI)

    Bylaska, Eric J.; Tsemekhman, Kiril L.; Baden, Scott B.; Weare, John H.; Jonsson, Hannes

    2011-01-15T23:59:59.000Z

    One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.

  5. Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Albayrak, Cigdem, E-mail: calbayrak@sinop.edu.tr; Kosar, Basak [Sinop University, Faculty of Education (Turkey); Odabasoglu, Mustafa [Pamukkale University, Chemical Technology Program (Turkey); Bueyuekguengoer, Orhan [Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)

    2010-12-15T23:59:59.000Z

    The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H-{pi} interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.

  6. PHYSICAL REVIEW E 86, 021109 (2012) Noncanonical statistics of a spin-boson model: Theory and exact Monte Carlo simulations

    E-Print Network [OSTI]

    Cao, Jianshu

    2012-01-01T23:59:59.000Z

    (certain conditions to be elaborated below). Though our theory does provide all the information of system the energy eigen-representation of the system as the measure. Evidently, this angle is zero for a canonical Technologies, National University of Singapore, 117543, Singapore 2 Department of Chemistry, Massachusetts

  7. Triplet absorption in carbon nanotubes: a TD-DFT study

    E-Print Network [OSTI]

    Sergei Tretiak

    2007-02-13T23:59:59.000Z

    We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet states. Like in $\\pi$-conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at about 0.5-0.6 eV to the higher lying delocalized triplet states. These results demonstrate striking similarity of the electronic features between CNTs and $\\pi$-conjugated polymers and provide explicit guidelines for spectroscopic detection of CNT triplet states.

  8. The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory

    E-Print Network [OSTI]

    Jain, Anubhav, Ph.D. Massachusetts Institute of Technology

    2011-01-01T23:59:59.000Z

    This thesis relates to the emerging field of high-throughput density functional theory (DFT) computation for materials design and optimization. Although highthroughput DFT is a promising new method for materials discovery, ...

  9. Stability of titanium oxide phases in Kohn-Sham density functional A well known problem in practical Kohn-Sham (KS) density functional theory (DFT) calculations is that it yields the wrong order of

    E-Print Network [OSTI]

    Bjørnstad, Ottar Nordal

    Stability of titanium oxide phases in Kohn-Sham density functional theory A well known problem of stability of titanium oxide phases at room temperature. That is, anatase instead of rutile is predicted as the room temperature phase for titanium oxide. In this work we try to establish the reasons

  10. Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

    SciTech Connect (OSTI)

    Cox, Stephen J.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom) [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Towler, Michael D. [Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom) [Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom); Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom) [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom)

    2014-05-07T23:59:59.000Z

    High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I{sub h}, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I{sub h} and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.

  11. Quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be with meson-exchange currents derived from chiral effective field theory

    SciTech Connect (OSTI)

    Pastore, S. [University of South Carolina; Wiringa, Robert B. [ANL; Pieper, Steven C. [ANL; Schiavilla, Rocco [Old Dominion U., JLAB

    2014-08-01T23:59:59.000Z

    We report quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be. The realistic Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.

  12. Inelastic neutron scattering, Raman and DFT investigations of...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon Daniela M. Anjos a , Alexander I. Kolesnikov a , Zili Wu a...

  13. approximate dft method: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    method for the calculation of the electronic in the success of DFT The optimization of new functionals depends on two factors: the functional form must of the...

  14. Session #1: Cutting Edge Methodologies--Beyond Current DFT

    Broader source: Energy.gov (indexed) [DOE]

    dimer PBE LDA Exp CCSD(T) LDA PBE vdW Interaction between H 2 and Carbon PBE Graphene CCSD(T) LDA Benzene omitted in the LDA and GGA van der Walls (vdW)-DFT: Langreth,...

  15. New Development of Self-Interaction Corrected DFT for Extended...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    DFT-SIC calculation can be carried out efficiently even for extended systems. Using this new development the formation energies of defects in 3C-SiC were calculated and compared...

  16. Molecular properties via a subsystem formulation: A common framework for WFT-in-DFT and DFT-in-DFT embedding

    E-Print Network [OSTI]

    Boyer, Edmond

    case in which coupled cluster theory is used to obtain the density and excitation energies for benchmark and highly accurate studies, they are still too demanding for standard applications. Another

  17. Error Analysis in Nuclear Density Functional Theory

    E-Print Network [OSTI]

    Nicolas Schunck; Jordan D. McDonnell; Jason Sarich; Stefan M. Wild; Dave Higdon

    2014-07-11T23:59:59.000Z

    Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the formation of elements in the universe or the mechanisms that power stars and reactors. The predictive power of the theory depends on the amount of physics embedded in the energy density functional as well as on efficient ways to determine a small number of free parameters and solve the DFT equations. In this article, we discuss the various sources of uncertainties and errors encountered in DFT and possible methods to quantify these uncertainties in a rigorous manner.

  18. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Kosar, B., E-mail: bkosar@omu.edu.tr; Albayrak, C. [Sinop University, Faculty of Education (Turkey); Odabasoglu, M. [Pamukkale University, Chemistry Program (Turkey); Bueyuekguengoer, O. [Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)

    2010-12-15T23:59:59.000Z

    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

  19. Theoretical Chemistry Theory, Computation, and

    E-Print Network [OSTI]

    Gherman, Benjamin F.

    1 23 Theoretical Chemistry Accounts Theory, Computation, and Modeling ISSN 1432-881X Volume 128). In order to explore the origin of this preference, density functional theory (DFT) calculations have been-terminus of nascent eubacterial proteins during protein synthesis [1­4]. As PDF is essential for bacterial survival

  20. DFT Investigation of Osmium Terpyridinyl Complexes as Potential Optical Limiting Materials

    E-Print Network [OSTI]

    Alok, Shashwat

    2015-01-01T23:59:59.000Z

    The development of optical power limiting materials is important to protect individuals or materials from intense laser irradiation. The photophysical behavior of Os(II) polypyridinyl complexes having aromatic hydrocarbon terpyridyl ligands has received considerable attention as systems exhibiting intramolecular energy transfer to yield a long excited states lifetime. Here we present a focused discussion to illustrate the photophysical behavior of transition metal complexes with modified terpyridyl ligands, utilizing density functional theory. Our DFT studies of the excited state behavior of Os(II) complexes containing pyrene-vinylene derived terpyridine (pyr-v-tpy) ligands can be applied to the development of optical limiting materials controlling the laser power at longer wavelength range.

  1. Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

    E-Print Network [OSTI]

    Nakata, Ayako; Miyazaki, Tsuyoshi

    2015-01-01T23:59:59.000Z

    We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Theory Comput., 2014, 10, 4813]. The coefficients were determined by using the local filter diagonalization (LFD) method [Phys. Rev. B, 2009, 80, 205104]. We analyse the effect of numerical optimization of the coefficients produced by the LFD method. Tests on crystalline silicon, a benzene molecule and hydrated DNA systems show that the optimization improves the accuracy of the multi-site support functions with small cutoffs. It is also confirmed that the optimization guarantees the variational energy minimizations with multi-site support functions.

  2. First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

    SciTech Connect (OSTI)

    Desnavi, Sameerah, E-mail: sameerah-desnavi@zhcet.ac.in [Department of Electronic Engineering, ZHCET, Aligarh Muslim University, Aligarh-202002 (India); Chakraborty, Brahmananda; Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24T23:59:59.000Z

    The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 ?{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.

  3. Monte Carlo event generators

    SciTech Connect (OSTI)

    Frixione, Stefano [INFN, Sezione di Genova, Via Dodecaneso 33, 16146 Genova (Italy)

    2005-10-06T23:59:59.000Z

    I review recent progress in the physics of parton shower Monte Carlos, emphasizing the ideas which allow the inclusion of higher-order matrix elements into the framework of event generators.

  4. The spacetime of double field theory: Review, remarks, and outlook

    E-Print Network [OSTI]

    Hohm, Olaf

    We review double field theory (DFT) with emphasis on the doubled spacetime and its generalized coordinate transformations, which unify diffeomorphisms and b-field gauge transformations. We illustrate how the composition ...

  5. Empirical Distributions of DFT-Domain Speech Coefficients Based on Estimated Speech Variances

    E-Print Network [OSTI]

    obtained from a short-time discrete Fourier transform (DFT) in the context of speech enhancement frameworks. The distribution of clean speech spectral coefficients is of great importance for speech enhancement algorithmsEmpirical Distributions of DFT-Domain Speech Coefficients Based on Estimated Speech Variances Timo

  6. Using the DFT For Data Analysis MATH 418, PDE LAB Spring 2013

    E-Print Network [OSTI]

    Bardsley, John

    use of the discrete Fourier transform (DFT), a way of numerically computing the Fourier transform 1: In the m-file DataAnal.m on the website, the DFT is used to find the frequency components compute the power spectrum, which is defined by P(y) = |fft(y)|2 /N, where N is the number of elements

  7. Fast and accurate direct MDCT to DFT conversion with arbitrary window functions

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 Fast and accurate direct MDCT to DFT conversion with arbitrary window functions Shuhua Zhang* and Laurent Girin Abstract--In this paper, we propose a method for direct con- version of MDCT coefficients of the MDCT-to- DFT conversion matrices into a Toeplitz part plus a Hankel part. The latter is split

  8. Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

    SciTech Connect (OSTI)

    Santana Palacio, Juan A [ORNL; Krogel, Jaron T [ORNL; Kim, Jeongnim [ORNL; Kent, Paul R [ORNL; Reboredo, Fernando A [ORNL

    2015-01-01T23:59:59.000Z

    We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

  9. Monte Carlo photon benchmark problems

    SciTech Connect (OSTI)

    Whalen, D.J.; Hollowell, D.E.; Hendricks, J.S.

    1991-01-01T23:59:59.000Z

    Photon benchmark calculations have been performed to validate the MCNP Monte Carlo computer code. These are compared to both the COG Monte Carlo computer code and either experimental or analytic results. The calculated solutions indicate that the Monte Carlo method, and MCNP and COG in particular, can accurately model a wide range of physical problems.

  10. Integrating Experiment and Theory in Electrochemical Surface Science: Studies on the Molecular Adsorption on Noble-Metal Electrode Surfaces by Density Functional Theory, Electron Spectroscopy, and Electrochemistry

    E-Print Network [OSTI]

    Javier, Alnald Caintic

    2013-08-05T23:59:59.000Z

    Computational techniques based on density functional theory (DFT) and experimental methods based on electrochemistry (EC), electrochemical scanning tunneling microscopy (EC-STM), and high-resolution electron energy loss spectroscopy (HREELS) were...

  11. Molecular simulations studies of gas adsorption in metal–organic frameworks 

    E-Print Network [OSTI]

    Chen, Linjiang

    2014-06-30T23:59:59.000Z

    Using computational tools ranging from molecular simulations – including both Monte Carlo and molecular dynamics methods – to quantum mechanical (QM) calculations (primarily at density functional theory (DFT) level), ...

  12. Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study

    SciTech Connect (OSTI)

    Ye, Jingyun; Liu, Changjun; Mei, Donghai; Ge, Qingfeng

    2014-08-01T23:59:59.000Z

    Methanol synthesis from CO2 hydrogenation on Pd4/In2O3 has been investigated using density functional theory (DFT) and microkinetic modeling. In this study, three possible routes in the reaction network of CO2 + H2 ? CH3OH + H2O have been examined. Our DFT results show that the HCOO route competes with the RWGS route whereas a high activation barrier kinetically blocks the HCOOH route. DFT results also suggest that H2COO* + H* ? H2CO* +OH* and cis-COOH* + H* ?CO* + H2O* are the rate limiting steps in the HCOO route and the RWGS route, respectively. Microkinetic modeling results demonstrate that the HCOO route is the dominant reaction route for methanol synthesis from CO2 hydrogenation. We found that the activation of H adatom on the small Pd cluster and the presence of H2O on the In2O3 substrate play important roles in promoting the methanol synthesis. The hydroxyl adsorbed at the interface of Pd4/In2O3 induces the transformation of the supported Pd4 cluster from a butterfly structure into a tetrahedron structure. This important structure change not only indicates the dynamical nature of the supported nanoparticle catalyst structure during the reaction but also shifts the final hydrogenation step from H2COH to CH3O.

  13. Screening for high-performance piezoelectrics using high-throughput density functional theory

    E-Print Network [OSTI]

    Armiento, Rickard R.

    We present a large-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. ...

  14. A DFT + U study of cerium solubility in LaZrO. | EMSL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    solution exhibits a reduced charge state. Citation: Wang XJ, HY Xiao, X Zu, and WJ Weber.2012."A DFT + U study of cerium solubility in La?Zr?O?."Journal of Nuclear Materials...

  15. Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

    SciTech Connect (OSTI)

    Ess, Daniel H.; Johnson, E R; Hu, Xiangqian; Yang, W T

    2011-01-01T23:59:59.000Z

    Open-shell singlet diradicals are difficult to model accurately within conventional Kohn?Sham (KS) density-functional theory (DFT). These methods are hampered by spin contamination because the KS determinant wave function is neither a pure spin state nor an eigenfunction of the S2 operator. Here we present a theoretical foray for using single-reference closed-shell ground states to describe diradicals by fractional-spin DFT (FS-DFT). This approach allows direct, self-consistent calculation of electronic properties using the electron density corresponding to the proper spin eigenfunction. The resulting FS-DFT approach is benchmarked against diradical singlet?triplet gaps for atoms and small molecules. We have also applied FS-DFT to the singlet?triplet gaps of hydrocarbon polyacenes.

  16. A Monte Carlo algorithm for degenerate plasmas

    SciTech Connect (OSTI)

    Turrell, A.E., E-mail: a.turrell09@imperial.ac.uk; Sherlock, M.; Rose, S.J.

    2013-09-15T23:59:59.000Z

    A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the Fermi–Dirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electron–ion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.

  17. Nonlocal Monte Carlo algorithms for statistical physics applications

    E-Print Network [OSTI]

    Janke, Wolfhard

    magnets to polymers or proteins, to mention only a few classical problems. Quantum statistical problems different theoretical approaches such as field theory or series expansions, and, of course, with experimentsNonlocal Monte Carlo algorithms for statistical physics applications Wolfhard Janke1 Institut fu

  18. MCMini: Monte Carlo on GPGPU

    SciTech Connect (OSTI)

    Marcus, Ryan C. [Los Alamos National Laboratory

    2012-07-25T23:59:59.000Z

    MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.

  19. Optimal Transportation Theory with Repulsive Costs

    E-Print Network [OSTI]

    Simone Di Marino; Augusto Gerolin; Luca Nenna

    2015-06-15T23:59:59.000Z

    This paper intents to present the state of art and recent developments of the optimal transportation theory with many marginals for a class of repulsive cost functions. We introduce some aspects of the Density Functional Theory (DFT) from a mathematical point of view, and revisit the theory of optimal transport from its perspective. Moreover, in the last three sections, we describe some recent and new theoretical and numerical results obtained for the Coulomb cost, the repulsive harmonic cost and the determinant cost.

  20. Combining Strategies for Parallel Stochastic Approximation Monte Carlo Algorithm of Big Data

    E-Print Network [OSTI]

    Lin, Fang-Yu

    2014-10-15T23:59:59.000Z

    of iterations and is prone to get trapped into local optima. On the other hand, Stochastic Approximation in Monte Carlo algorithm (SAMC), a very sophisticated algorithm in theory and applications, can avoid getting trapped into local optima and produce more...

  1. Status of Monte-Carlo Event Generators

    SciTech Connect (OSTI)

    Hoeche, Stefan; /SLAC

    2011-08-11T23:59:59.000Z

    Recent progress on general-purpose Monte-Carlo event generators is reviewed with emphasis on the simulation of hard QCD processes and subsequent parton cascades. Describing full final states of high-energy particle collisions in contemporary experiments is an intricate task. Hundreds of particles are typically produced, and the reactions involve both large and small momentum transfer. The high-dimensional phase space makes an exact solution of the problem impossible. Instead, one typically resorts to regarding events as factorized into different steps, ordered descending in the mass scales or invariant momentum transfers which are involved. In this picture, a hard interaction, described through fixed-order perturbation theory, is followed by multiple Bremsstrahlung emissions off initial- and final-state and, finally, by the hadronization process, which binds QCD partons into color-neutral hadrons. Each of these steps can be treated independently, which is the basic concept inherent to general-purpose event generators. Their development is nowadays often focused on an improved description of radiative corrections to hard processes through perturbative QCD. In this context, the concept of jets is introduced, which allows to relate sprays of hadronic particles in detectors to the partons in perturbation theory. In this talk, we briefly review recent progress on perturbative QCD in event generation. The main focus lies on the general-purpose Monte-Carlo programs HERWIG, PYTHIA and SHERPA, which will be the workhorses for LHC phenomenology. A detailed description of the physics models included in these generators can be found in [8]. We also discuss matrix-element generators, which provide the parton-level input for general-purpose Monte Carlo.

  2. Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations

    SciTech Connect (OSTI)

    Moreira, E. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Henriques, J.M. [Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil); Azevedo, D.L. [Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil); Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Caetano, E.W.S., E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza-CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil); Albuquerque, E.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)

    2011-04-15T23:59:59.000Z

    Orthorhombic SrSnO{sub 3} was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap E(S{yields}{Gamma})=1.97eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO{sub 3}. The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO{sub 3} was achieved. -- Graphical abstract: Orthorhombic SrSnO{sub 3}: a view of the unit cell (left) and plots showing the calculated and experimental Raman spectra (right). Display Omitted Research highlights: {yields} We have performed DFT calculations on orthorhombic SrSnO{sub 3} crystals, obtaining their structural, electronical and optical properties. {yields} An indirect band gap was obtained, and anisotropic effective masses were found for both electrons and holes. {yields} The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be very sensitive to the plane of polarization of the incident light. {yields} The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum was achieved.

  3. Quantum Gibbs ensemble Monte Carlo

    SciTech Connect (OSTI)

    Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it [Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Calle Larga S. Marta DD2137, I-30123 Venezia (Italy); Moroni, Saverio, E-mail: moroni@democritos.it [DEMOCRITOS National Simulation Center, Istituto Officina dei Materiali del CNR and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)

    2014-09-21T23:59:59.000Z

    We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.

  4. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials

    E-Print Network [OSTI]

    J. E. Lynn; J. Carlson; E. Epelbaum; S. Gandolfi; A. Gezerlis; A. Schwenk

    2014-11-09T23:59:59.000Z

    We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed in a local form and are therefore amenable to quantum Monte Carlo calculations. We demonstrate a systematic improvement with each order for the binding energies of $A=3$ and $A=4$ systems. We also carry out the first few-body tests to study perturbative expansions of chiral potentials at different orders, finding that higher-order corrections are more perturbative for softer interactions. Our results confirm the necessity of a three-body force for correct reproduction of experimental binding energies and radii, and pave the way for studying few- and many-nucleon systems using quantum Monte Carlo methods with chiral interactions.

  5. Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

    SciTech Connect (OSTI)

    Solovyeva, Alisa [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany); Pavanello, Michele [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Neugebauer, Johannes [Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany)

    2012-05-21T23:59:59.000Z

    Subsystem density-functional theory (DFT) is a powerful and efficient alternative to Kohn-Sham DFT for large systems composed of several weakly interacting subunits. Here, we provide a systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in explicit environments. This includes a small radical in a solvent shell, a {pi}-stacked guanine-thymine radical cation, and a benchmark application to a model for the special pair radical cation, which is a dimer of bacteriochlorophyll pigments, from the photosynthetic reaction center of purple bacteria. We investigate the differences in the spin densities resulting from subsystem DFT and Kohn-Sham DFT calculations. In these comparisons, we focus on the problem of overdelocalization of spin densities due to the self-interaction error in DFT. It is demonstrated that subsystem DFT can reduce this problem, while it still allows to describe spin-polarization effects crossing the boundaries of the subsystems. In practical calculations of spin densities for radicals in a given environment, it may thus be a pragmatic alternative to Kohn-Sham DFT calculations. In our calculation on the special pair radical cation, we show that the coordinating histidine residues reduce the spin-density asymmetry between the two halves of this system, while inclusion of a larger binding pocket model increases this asymmetry. The unidirectional energy transfer in photosynthetic reaction centers is related to the asymmetry introduced by the protein environment.

  6. Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional Luis A. Agapito,1, 2

    E-Print Network [OSTI]

    Curtarolo, Stefano

    the true energy of the many-body system of the electrons and the approxi- mate energy that we can computeReformulation of DFT+U as a pseudo-hybrid Hubbard density functional Luis A. Agapito,1, 2 Stefano have seen two competing approaches unfold to address these problems: DFT+U and hybrid exact exchange

  7. On the Reliability of System Identification: Applications of Bootstrap Theory

    E-Print Network [OSTI]

    Kareem, Ahsan

    1 On the Reliability of System Identification: Applications of Bootstrap Theory T. Kijewski & A of Notre Dame, Notre Dame, IN, USA Keywords: bootstrapping, system identification, Monte Carlo, damping

  8. Assessment of the accuracy of DFT (Density Functional Theory) for the photochromic behavior of dihydroazulene (DHA)

    E-Print Network [OSTI]

    Ramachandran, Arathi

    2012-01-01T23:59:59.000Z

    Efficient utilization of the sun as a renewable and clean energy source is one of the greatest goals and challenges of this century due to the increasing demand for energy and its environmental impact. Photoactive molecules ...

  9. TjT^f'Dft Ris#-R-442 Department of Reactor

    E-Print Network [OSTI]

    Tf tf 4 otgiooRfc ©TjT^f'Dft Ris#-R-442 iK Department of Reactor Technology Annual Progress Report-R-442 DEPARTMENT OF REACTOR TECHNOLOGY ANNUAL PROGRESS REPORT 1 January - 31 December 1980 Abstract. The activities of the Department of Reactor Tech- nology at Riso during 1980 are described. The work is presented

  10. Is Monte Carlo embarrassingly parallel?

    SciTech Connect (OSTI)

    Hoogenboom, J. E. [Delft Univ. of Technology, Mekelweg 15, 2629 JB Delft (Netherlands); Delft Nuclear Consultancy, IJsselzoom 2, 2902 LB Capelle aan den IJssel (Netherlands)

    2012-07-01T23:59:59.000Z

    Monte Carlo is often stated as being embarrassingly parallel. However, running a Monte Carlo calculation, especially a reactor criticality calculation, in parallel using tens of processors shows a serious limitation in speedup and the execution time may even increase beyond a certain number of processors. In this paper the main causes of the loss of efficiency when using many processors are analyzed using a simple Monte Carlo program for criticality. The basic mechanism for parallel execution is MPI. One of the bottlenecks turn out to be the rendez-vous points in the parallel calculation used for synchronization and exchange of data between processors. This happens at least at the end of each cycle for fission source generation in order to collect the full fission source distribution for the next cycle and to estimate the effective multiplication factor, which is not only part of the requested results, but also input to the next cycle for population control. Basic improvements to overcome this limitation are suggested and tested. Also other time losses in the parallel calculation are identified. Moreover, the threading mechanism, which allows the parallel execution of tasks based on shared memory using OpenMP, is analyzed in detail. Recommendations are given to get the maximum efficiency out of a parallel Monte Carlo calculation. (authors)

  11. Monte Carlo calculations of nuclei

    SciTech Connect (OSTI)

    Pieper, S.C. [Argonne National Lab., IL (United States). Physics Div.

    1997-10-01T23:59:59.000Z

    Nuclear many-body calculations have the complication of strong spin- and isospin-dependent potentials. In these lectures the author discusses the variational and Green`s function Monte Carlo techniques that have been developed to address this complication, and presents a few results.

  12. Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

    E-Print Network [OSTI]

    Bryan M. Wong; Joseph G. Cordaro

    2011-09-15T23:59:59.000Z

    The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the electronic structure of these materials. The use of predictive first-principles calculations coupled with simple chemical arguments highlights the critical role that aromaticity plays in obtaining a low band gap polymer. Contrary to some approaches which erroneously attempt to lower the band gap by increasing the aromaticity of the polymer backbone, we show that being aromatic (or quinoidal) in itself does not insure a low band gap. Rather, an iterative approach which destabilizes the ground state of the parent polymer towards the aromatic \\leftrightarrow quinoidal level-crossing on the potential energy surface is a more effective way of lowering the band gap in these conjugated systems. Our results highlight the use of predictive calculations guided by rational chemical intuition for designing low band gap polymers in photovoltaic materials.

  13. Car–Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions

    SciTech Connect (OSTI)

    Sit, P H L.; Cococcioni, Matteo; Marzari, Nicola N.

    2007-09-01T23:59:59.000Z

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car–Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT + U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexaaqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe–O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe–O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.

  14. Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism

    E-Print Network [OSTI]

    P. H. -L. Sit; Matteo Cococcioni; Nicola Marzari

    2007-01-12T23:59:59.000Z

    We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexa-aqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe-O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe-O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.

  15. Monte Carlo: in the beginning and some great expectations

    SciTech Connect (OSTI)

    Metropolis, N.

    1985-01-01T23:59:59.000Z

    The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.

  16. Revisiting HgCl2: A Solution- and Solid-State 199Hg NMR and ZORA-DFT Computational Study

    E-Print Network [OSTI]

    Taylor, Robert E; Carver, Colin T; Larsen, Ross E; Dmitrenko, Olga; Bai, Shi; Dybowski, Cecil

    2009-01-01T23:59:59.000Z

    7 (1997), 333-336. [26] R. E. Taylor, Concepts Magn. Reson.DFT Computational Study R. E. Taylor 1 *, Colin T. Carver2522 USA *Corresponding author: R. E. Taylor Email address:

  17. DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell

    E-Print Network [OSTI]

    Katsumoto, Shingo

    DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell- namics (MD) analysis of TiO2/solution in- terfaces related to photocatalysis and dye- sensitized solar

  18. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect (OSTI)

    Gautam, P.; Gautam, D.; Chaudhary, R. P., E-mail: rpchaudhary65@gmail.com [Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)

    2013-12-15T23:59:59.000Z

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  19. Impact of local stacking on the graphene-impurity interaction: theory and experiments

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Impact of local stacking on the graphene-impurity interaction: theory and experiments F. Hiebel, P (Dated: January 16, 2014) We investigate the graphene-impurity interaction problem by combining impurity model and density functional theory (DFT) calculations - techniques. We use graphene on the Si

  20. Shell model Monte Carlo methods

    SciTech Connect (OSTI)

    Koonin, S.E. [California Inst. of Tech., Pasadena, CA (United States). W.K. Kellogg Radiation Lab.; Dean, D.J. [Oak Ridge National Lab., TN (United States)

    1996-10-01T23:59:59.000Z

    We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, thermal behavior of {gamma}-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs.

  1. Periodic subsystem density-functional theory

    SciTech Connect (OSTI)

    Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); Ceresoli, Davide [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); CNR-ISTM, Institute of Molecular Sciences and Technologies, Milano (Italy)

    2014-11-07T23:59:59.000Z

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  2. Progress at the interface of wave-function and density-functional theories

    SciTech Connect (OSTI)

    Gidopoulos, Nikitas I. [ISIS, Rutherford Appleton Laboratory, STFC, Didcot, OX11 0QX, Oxon (United Kingdom)

    2011-04-15T23:59:59.000Z

    The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.

  3. DFT and time-resolved IR investigation of electron transfer between photogenerated 17- and 19-electron organometallic radicals

    SciTech Connect (OSTI)

    Cahoon, James B.; Kling, Matthias F.; Sawyer, Karma R.; Andersen, Lars K.; Harris, Charles B.

    2008-04-30T23:59:59.000Z

    The photochemical disproportionation mechanism of [CpW(CO){sub 3}]{sub 2} in the presence of Lewis bases PR{sub 3} was investigated on the nano- and microsecond time-scales with Step-Scan FTIR time-resolved infrared spectroscopy. 532 nm laser excitation was used to homolytically cleave the W-W bond, forming the 17-electron radicals CpW(CO){sub 3} and initiating the reaction. With the Lewis base PPh{sub 3}, disproportionation to form the ionic products CpW(CO){sub 3}PPh{sub 3}{sup +} and CpW(CO){sub 3}{sup -} was directly monitored on the microsecond time-scale. Detailed examination of the kinetics and concentration dependence of this reaction indicates that disproportionation proceeds by electron transfer from the 19-electron species CpW(CO){sub 3}PPh{sub 3} to the 17-electron species CpW(CO){sub 3}. This result is contrary to the currently accepted disproportionation mechanism which predicts electron transfer from the 19-electron species to the dimer [CpW(CO){sub 3}]{sub 2}. With the Lewis base P(OMe){sub 3} on the other hand, ligand substitution to form the product [CpW(CO){sub 2}P(OMe){sub 3}]{sub 2} is the primary reaction on the microsecond time-scale. Density Functional Theory (DFT) calculations support the experimental results and suggest that the differences in the reactivity between P(OMe){sub 3} and PPh{sub 3} are due to steric effects. The results indicate that radical-to-radical electron transfer is a previously unknown but important process for the formation of ionic products with the organometallic dimer [CpW(CO){sub 3}]{sub 2} and may also be applicable to the entire class of organometallic dimers containing a single metal-metal bond.

  4. Comparison of Monte-Carlo and Einstein methods in the light-gas interactions

    E-Print Network [OSTI]

    Jacques Moret-Bailly

    2010-01-18T23:59:59.000Z

    To study the propagation of light in nebulae, many astrophysicists use a Monte-Carlo computation which does not take interferences into account. Replacing the wrong method by Einstein coefficients theory gives, on an example, a theoretical spectrum much closer to the observed one.

  5. Comparison of the Monte Carlo adjoint-weighted and differential operator perturbation methods

    SciTech Connect (OSTI)

    Kiedrowski, Brian C [Los Alamos National Laboratory; Brown, Forrest B [Los Alamos National Laboratory

    2010-01-01T23:59:59.000Z

    Two perturbation theory methodologies are implemented for k-eigenvalue calculations in the continuous-energy Monte Carlo code, MCNP6. A comparison of the accuracy of these techniques, the differential operator and adjoint-weighted methods, is performed numerically and analytically. Typically, the adjoint-weighted method shows better performance over a larger range; however, there are exceptions.

  6. Combining Monte Carlo Simulations and Options to Manage the Risk of Real

    E-Print Network [OSTI]

    Boyer, Edmond

    of real estate portfolio valuations can be improved through the simultaneous use of Monte Carlo simulations and options theory. Our method considers the options embedded in Continental European lease are more reliable that those usually computed by the traditional method of discounted cash flow. Moreover

  7. The MC21 Monte Carlo Transport Code

    SciTech Connect (OSTI)

    Sutton TM, Donovan TJ, Trumbull TH, Dobreff PS, Caro E, Griesheimer DP, Tyburski LJ, Carpenter DC, Joo H

    2007-01-09T23:59:59.000Z

    MC21 is a new Monte Carlo neutron and photon transport code currently under joint development at the Knolls Atomic Power Laboratory and the Bettis Atomic Power Laboratory. MC21 is the Monte Carlo transport kernel of the broader Common Monte Carlo Design Tool (CMCDT), which is also currently under development. The vision for CMCDT is to provide an automated, computer-aided modeling and post-processing environment integrated with a Monte Carlo solver that is optimized for reactor analysis. CMCDT represents a strategy to push the Monte Carlo method beyond its traditional role as a benchmarking tool or ''tool of last resort'' and into a dominant design role. This paper describes various aspects of the code, including the neutron physics and nuclear data treatments, the geometry representation, and the tally and depletion capabilities.

  8. Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study

    E-Print Network [OSTI]

    Hin, Celine Nathalie

    Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of Y[subscript 2]O[subscript 3] ...

  9. Duality Symmetric String and M-Theory

    E-Print Network [OSTI]

    David S. Berman; Daniel C. Thompson

    2014-12-09T23:59:59.000Z

    We review recent developments in duality symmetric string theory. We begin with the world sheet doubled formalism which describes strings in an extended space time with extra coordinates conjugate to winding modes. This formalism is T-duality symmetric and can accommodate non-geometric T-fold backgrounds which are beyond the scope of Riemannian geometry. Vanishing of the conformal anomaly of this theory can be interpreted as a set of spacetime equations for the background fields. These equations follow from an action principle that has been dubbed Double Field Theory (DFT). We review the aspects of generalised geometry relevant for DFT. We outline recent extensions of DFT and explain how, by relaxing the so-called strong constraint with a Scherk Schwarz ansatz, one can obtain backgrounds that simultaneously depend on both the regular and T-dual coordinates. This provides a purely geometric higher dimensional origin to gauged supergravities that arise from non-geometric compactification. We then turn to M-theory and describe recent progress in formulating an E_{n(n)} U-duality covariant description of the dynamics. We describe how spacetime may be extended to accommodate coordinates conjugate to brane wrapping modes and the construction of generalised metrics in this extend space that unite the bosonic fields of supergravity into a single object. We review the action principles for these theories and their novel gauge symmetries. We also describe how a Scherk Schwarz reduction can be applied in the M-theory context and the resulting relationship to the embedding tensor formulation of maximal gauged supergravities.

  10. Monte Carlo simulation of quantum Zeno effect in the brain

    E-Print Network [OSTI]

    Danko Georgiev

    2014-12-11T23:59:59.000Z

    Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.

  11. A Combined Density Functional Theory and Monte Carlo Study of...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to the first order nature. Despite many experimental efforts to enhance the isothermal entropy change in manganites, the maximum obtained value merely reaches a modest value in...

  12. Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

    E-Print Network [OSTI]

    Goddard III, William A.

    Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies Timo that these hydrocarbons all bind covalently (-bonds) to the surface, in agreement with the studies by Kua and Goddard on small Pt clusters. In nearly every case the structure of the adsorbed hydrocarbon achieves a saturated

  13. The DFT+Umol method and its application to the adsorption of CO on platinum model clusters

    SciTech Connect (OSTI)

    Soini, Thomas M.; Krüger, Sven [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany)] [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Rösch, Notker, E-mail: roesch@mytum.de [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany) [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, No. 16-16 Connexis, Singapore 138632 (Singapore)

    2014-05-07T23:59:59.000Z

    Semi-local DFT approximations are well-known for their difficulty with describing the correct site preference for the adsorption of CO molecules on (111) surfaces of several late transition metals. To address this problem originating from a residual self-interaction in the CO LUMO, we present the DFT+Umol approach which generalizes the empirical DFT+U correction to fragment molecular orbitals. This correction is applied to examine CO adsorption energies at various sites on the (111) facets of cuboctahedral clusters Pt{sub m}(CO){sub 8} (m = 79, 140, 225). The DFT+Umol correction leaves the electronic ground state of metal clusters, in particular their d-band structure, essentially unchanged, affecting almost exclusively the energy of the CO LUMO. As a result, that correction is significantly stronger for complexes at hollow sites, hence increases the propensity for adsorption at top sites. We also analyze competing edge effects on the (111) facets of the cluster models.

  14. Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies

    SciTech Connect (OSTI)

    Vijayakumar, M.; Hu, Jian Z.

    2013-10-15T23:59:59.000Z

    To analyze the lithium ion interaction with realistic graphene surfaces, we carried out dispersion corrected DFT-D3 studies on graphene with common point defects and chemisorbed oxygen containing functional groups along with defect free graphene surface. Our study reveals that, the interaction between lithium ion (Li+) and graphene is mainly through the delocalized ? electron of pure graphene layer. However, the oxygen containing functional groups pose high adsorption energy for lithium ion due to the Li-O ionic bond formation. Similarly, the point defect groups interact with lithium ion through possible carbon dangling bonds and/or cation-? type interactions. Overall these defect sites render a preferential site for lithium ions compared with pure graphene layer. Based on these findings, the role of graphene surface defects in lithium battery performance were discussed.

  15. Exponential convergence with adaptive Monte Carlo

    SciTech Connect (OSTI)

    Booth, T.E.

    1997-11-01T23:59:59.000Z

    For over a decade, it has been known that exponential convergence on discrete transport problems was possible using adaptive Monte Carlo techniques. Now, exponential convergence has been empirically demonstrated on a spatially continuous problem.

  16. THE BEGINNING of the MONTE CARLO METHOD

    E-Print Network [OSTI]

    . For a whole host of 125 #12;Monte Carlo reasons, he had become seriously inter- ested in the thermonuclear a preliminary computational model of a thermonuclear reaction for the ENIAC. He felt he could convince

  17. Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

    E-Print Network [OSTI]

    Bokareva, Olga S; Bokarev, Sergey I; Kühn, Oliver

    2015-01-01T23:59:59.000Z

    We discuss the applicability of long-range separated density functional theory (DFT) to the prediction of electronic transitions of a particular photocatalytic system based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter is discussed for IrPS including its complexes with electron donors and acceptors used in photocatalysis. Particular attention is paid to the problems arising for a description of medium effects by a polarizable continuum model.

  18. General purpose dynamic Monte Carlo with continuous energy for transient analysis

    SciTech Connect (OSTI)

    Sjenitzer, B. L.; Hoogenboom, J. E. [Delft Univ. of Technology, Dept. of Radiation, Radionuclide and Reactors, Mekelweg 15, 2629JB Delft (Netherlands)

    2012-07-01T23:59:59.000Z

    For safety assessments transient analysis is an important tool. It can predict maximum temperatures during regular reactor operation or during an accident scenario. Despite the fact that this kind of analysis is very important, the state of the art still uses rather crude methods, like diffusion theory and point-kinetics. For reference calculations it is preferable to use the Monte Carlo method. In this paper the dynamic Monte Carlo method is implemented in the general purpose Monte Carlo code Tripoli4. Also, the method is extended for use with continuous energy. The first results of Dynamic Tripoli demonstrate that this kind of calculation is indeed accurate and the results are achieved in a reasonable amount of time. With the method implemented in Tripoli it is now possible to do an exact transient calculation in arbitrary geometry. (authors)

  19. Subsystem real-time Time Dependent Density Functional Theory

    E-Print Network [OSTI]

    Krishtal, Alisa; Pavanello, Michele

    2015-01-01T23:59:59.000Z

    We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na$_4$ cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

  20. Uncertainty Quantification and Propagation in Nuclear Density Functional Theory

    E-Print Network [OSTI]

    N. Schunck; J. D. McDonnell; D. Higdon; J. Sarich; S. M. Wild

    2015-03-19T23:59:59.000Z

    Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better root nuclear DFT in the theory of nuclear forces [see Duguet et al., this issue], energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in finite nuclei. In this paper, we review recent efforts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statistical analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.

  1. Modal field theory and quasi-sparse eigenvector diagonalization

    E-Print Network [OSTI]

    Dean Lee

    2000-04-01T23:59:59.000Z

    We review recent developments in non-perturbative field theory using modal field methods. We discuss Monte Carlo results as well as a new diagonalization technique known as the quasi-sparse eigenvector method.

  2. The role of Monte Carlo within a diagonalization/Monte Carlo scheme

    E-Print Network [OSTI]

    Dean Lee

    2000-10-31T23:59:59.000Z

    We review the method of stochastic error correction which eliminates the truncation error associated with any subspace diagonalization. Monte Carlo sampling is used to compute the contribution of the remaining basis vectors not included in the initial diagonalization. The method is part of a new approach to computational quantum physics which combines both diagonalization and Monte Carlo techniques.

  3. Density functional theory based generalized effective fragment potential method

    SciTech Connect (OSTI)

    Nguyen, Kiet A., E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); UES, Inc., Dayton, Ohio 45432 (United States); Pachter, Ruth, E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); Day, Paul N. [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45431 (United States)

    2014-06-28T23:59:59.000Z

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  4. Fractured reservoir evaluation using Monte Carlo techniques

    SciTech Connect (OSTI)

    Sears, G.F.; Phillips, N.V.

    1987-01-01T23:59:59.000Z

    Pro forma cash-flow analysis of petroleum ventures usually is considered as a deterministic model. In the last 10 years, Monte Carlo analysis has allowed the introduction of probability distributions of input variables in place of single-valued functions. Reserve determination and rate scheduling in these current Monte Carlo techniques have relied on the volumetric formula, which works well in nonfractured reservoirs. Recent massive drilling in fractured reservoirs has rendered this approach unusable. This paper develops a variation of the Arps rate-cumulative equation as a basic model for the determination of the distribution of original reserves and the decline rates. Continuation of the Monte Carlo technique into net present value analysis and internal rate of return (IRR) is also developed.

  5. Velocity renormalization in graphene from lattice Monte Carlo

    E-Print Network [OSTI]

    Joaquín E. Drut; Timo A. Lähde

    2014-03-26T23:59:59.000Z

    We compute the Fermi velocity of the Dirac quasiparticles in clean graphene at the charge neutrality point for strong Coulomb coupling alpha_g. We perform a Lattice Monte Carlo calculation within the low-energy Dirac theory, which includes an instantaneous, long-range Coulomb interaction. We find a renormalized Fermi velocity v_FR > v_F, where v_F = c/300. Our results are consistent with a momentum-independent v_FR which increases approximately linearly with alpha_g, although a logarithmic running with momentum cannot be excluded at present. At the predicted critical coupling alpha_gc for the semimetal-insulator transition due to excitonic pair formation, we find v_FR/v_F = 3.3, which we discuss in light of experimental findings for v_FR/v_F at the charge neutrality point in ultra-clean suspended graphene.

  6. How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation

    E-Print Network [OSTI]

    Sussman, Joel L.

    Taiyuan Road, Shanghai 200031, P. R. China, and Departments of Structural Biology and Neurobiology, NH4 + always tilts toward the carbon-carbon bond rather than toward the heteroatom or the carbon

  7. Computer Stochastics in Scalar Quantum Field Theory

    E-Print Network [OSTI]

    C. B. Lang

    1993-12-01T23:59:59.000Z

    This is a series of lectures on Monte Carlo results on the non-perturbative, lattice formulation approach to quantum field theory. Emphasis is put on 4D scalar quantum field theory. I discuss real space renormalization group, fixed point properties and logarithmic corrections, partition function zeroes, the triviality bound on the Higgs mass, finite size effects, Goldstone bosons and chiral perturbation theory, and the determination of scattering phase shifts for some scalar models.

  8. Adsorption of small aromatic molecules on the ,,111... surfaces of noble metals: A density functional theory study with semiempirical corrections

    E-Print Network [OSTI]

    Pfeifer, Holger

    Adsorption of small aromatic molecules on the ,,111... surfaces of noble metals: A density 10 May 2010; published online 10 June 2010 The adsorption of benzene, thiophene, and pyridine on the 111 surface of gold and copper have been studied using density functional theory DFT . Adsorption

  9. A unified Monte Carlo approach to fast neutron cross section data evaluation.

    SciTech Connect (OSTI)

    Smith, D.; Nuclear Engineering Division

    2008-03-03T23:59:59.000Z

    A unified Monte Carlo (UMC) approach to fast neutron cross section data evaluation that incorporates both model-calculated and experimental information is described. The method is based on applications of Bayes Theorem and the Principle of Maximum Entropy as well as on fundamental definitions from probability theory. This report describes the formalism, discusses various practical considerations, and examines a few numerical examples in some detail.

  10. Hybrid Monte Carlo with Wilson Dirac operator on the Fermi GPU

    E-Print Network [OSTI]

    Chakrabarty, Abhijit

    2012-01-01T23:59:59.000Z

    In this article we present our implementation of a Hybrid Monte Carlo algorithm for Lattice Gauge Theory using two degenerate flavours of Wilson-Dirac fermions on a Fermi GPU. We find that using registers instead of global memory speeds up the code by almost an order of magnitude. To map the array variables to scalars, so that the compiler puts them in the registers, we use code generators. Our final program is more than 10 times faster than a generic single CPU.

  11. Hybrid Monte Carlo with Wilson Dirac operator on the Fermi GPU

    E-Print Network [OSTI]

    Abhijit Chakrabarty; Pushan Majumdar

    2012-07-10T23:59:59.000Z

    In this article we present our implementation of a Hybrid Monte Carlo algorithm for Lattice Gauge Theory using two degenerate flavours of Wilson-Dirac fermions on a Fermi GPU. We find that using registers instead of global memory speeds up the code by almost an order of magnitude. To map the array variables to scalars, so that the compiler puts them in the registers, we use code generators. Our final program is more than 10 times faster than a generic single CPU.

  12. Monte Carlo event reconstruction implemented with artificial neural networks

    E-Print Network [OSTI]

    Tolley, Emma Elizabeth

    2011-01-01T23:59:59.000Z

    I implemented event reconstruction of a Monte Carlo simulation using neural networks. The OLYMPUS Collaboration is using a Monte Carlo simulation of the OLYMPUS particle detector to evaluate systematics and reconstruct ...

  13. anatomy monte carlo: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    22 23 24 25 Next Page Last Page Topic Index 1 Optical Monte Carlo modeling of a true port wine stain anatomy Biology and Medicine Websites Summary: Optical Monte Carlo modeling of...

  14. Monte Carlo Tools for Jet Quenching

    E-Print Network [OSTI]

    Korinna Zapp

    2011-09-07T23:59:59.000Z

    A thorough understanding of jet quenching on the basis of multi-particle final states and jet observables requires new theoretical tools. This talk summarises the status and propects of the theoretical description of jet quenching in terms of Monte Carlo generators.

  15. MONTE CARLO CALCULATIONS OF LR115 DETECTOR RESPONSE TO 222

    E-Print Network [OSTI]

    Yu, K.N.

    (4):414­419; 2000 Key words: Monte Carlo; radon progeny; detector, alpha- track; thoron INTRODUCTION THE LR115

  16. A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory

    E-Print Network [OSTI]

    Bankura, Arindam; DiStasio, Robert A; Swartz, Charles W; Klein, Michael L; Wu, Xifan

    2015-01-01T23:59:59.000Z

    In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \\textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange ($E_{\\rm xx}$) and non-local van der Waals (vdW) interactions effectively \\textit{weaken} the interactions between the Cl$^-$ ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the un...

  17. Density Functional Resonance Theory of Unbound Electronic Systems

    E-Print Network [OSTI]

    Daniel L. Whitenack; Adam Wasserman

    2011-06-20T23:59:59.000Z

    Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact energy and lifetime of the lowest-energy resonance of unbound systems is encoded into a complex "density" that can be obtained via complex-coordinate scaling. This complex density is used as the primary variable in a DFRT calculation just as the ground-state density would be used as the primary variable in DFT. As in DFT, there exists a mapping of the N-electron interacting system to a Kohn-Sham system of N non-interacting particles in DFRT. This mapping facilitates self consistent calculations with an initial guess for the complex density, as illustrated with an exactly-solvable model system. Whereas DFRT yields in principle the exact resonance energy and lifetime of the interacting system, we find that neglecting the complex-correlation contribution leads to errors of similar magnitude to those of standard scattering close-coupling calculations under the bound-state approximation.

  18. Multiple Overlapping Tiles for Contextual Monte Carlo Tree Search

    E-Print Network [OSTI]

    for linear transforms [4] or active learning [8]. The use of Monte Carlo simulations to evaluate a situation- tions depending on the context. The modification is based on a reward function learned on a tiling of the space of Monte Carlo simulations. The tiling is done by regrouping the Monte Carlo simulations where two

  19. John von Neumann Institute for Computing Monte Carlo Protein Folding

    E-Print Network [OSTI]

    Hsu, Hsiao-Ping

    John von Neumann Institute for Computing Monte Carlo Protein Folding: Simulations of Met://www.fz-juelich.de/nic-series/volume20 #12;#12;Monte Carlo Protein Folding: Simulations of Met-Enkephalin with Solvent-Accessible Area difficulties in applying Monte Carlo methods to protein folding. The solvent-accessible area method, a popular

  20. K-effective of the world: and other concerns for Monte Carlo Eigenvalue calculations

    SciTech Connect (OSTI)

    Brown, Forrest B [Los Alamos National Laboratory

    2010-01-01T23:59:59.000Z

    Monte Carlo methods have been used to compute k{sub eff} and the fundamental model eigenfunction of critical systems since the 1950s. Despite the sophistication of today's Monte Carlo codes for representing realistic geometry and physics interactions, correct results can be obtained in criticality problems only if users pay attention to source convergence in the Monte Carlo iterations and to running a sufficient number of neutron histories to adequately sample all significant regions of the problem. Recommended best practices for criticality calculations are reviewed and applied to several practical problems for nuclear reactors and criticality safety, including the 'K-effective of the World' problem. Numerical results illustrate the concerns about convergence and bias. The general conclusion is that with today's high-performance computers, improved understanding of the theory, new tools for diagnosing convergence (e.g., Shannon entropy of the fission distribution), and clear practical guidance for performing calculations, practitioners will have a greater degree of confidence than ever of obtaining correct results for Monte Carlo criticality calculations.

  1. Random number stride in Monte Carlo calculations

    SciTech Connect (OSTI)

    Hendricks, J.S.

    1990-01-01T23:59:59.000Z

    Monte Carlo radiation transport codes use a sequence of pseudorandom numbers to sample from probability distributions. A common practice is to start each source particle a predetermined number of random numbers up the pseudorandom number sequence. This number of random numbers skipped between each source particles the random number stride, S. Consequently, the jth source particle always starts with the j{center dot}Sth random number providing correlated sampling'' between similar calculations. A new machine-portable random number generator has been written for the Monte Carlo radiation transport code MCNP providing user's control of the random number stride. First the new MCNP random number generator algorithm will be described and then the effects of varying the stride will be presented. 2 refs., 1 fig.

  2. Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

    SciTech Connect (OSTI)

    Koppen, Jessica V.; Szcz??niak, Ma?gorzata M., E-mail: bryant@oakland.edu [Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States); Hapka, Micha?; Modrzejewski, Marcin [Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093 Warszawa (Poland); Cha?asi?ski, Grzegorz [Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093 Warszawa (Poland); Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)

    2014-06-28T23:59:59.000Z

    Donor-acceptor interactions are notoriously difficult and unpredictable for conventional density functional theory (DFT) methodologies. This work presents a reliable computational treatment of gold-ligand interactions of the donor-acceptor type within DFT. These interactions require a proper account of the ionization potential of the electron donor and electron affinity of the electron acceptor. This is accomplished in the Generalized Kohn Sham framework that allows one to relate these properties to the frontier orbitals in DFT via the tuning of range-separated functionals. A donor and an acceptor typically require different tuning schemes. This poses a problem when the binding energies are calculated using the supermolecular method. A two-parameter tuning for the monomer properties ensures that a common functional, optimal for both the donor and the acceptor, is found. A reliable DFT approach for these interactions also takes into account the dispersion contribution. The approach is validated using the water dimer and the (HAuPH{sub 3}){sub 2} aurophilic complex. Binding energies are computed for Au{sub 4} interacting with the following ligands: SCN{sup ?}, benzenethiol, benzenethiolate anion, pyridine, and trimethylphosphine. The results agree for the right reasons with coupled-cluster reference values.

  3. Density functional theory study of mercury adsorption on metal surfaces

    SciTech Connect (OSTI)

    Steckel, J.A.

    2008-01-01T23:59:59.000Z

    Density functional theory #1;DFT#2; calculations are used to characterize the interaction of mercury with copper, nickel, palladium, platinum, silver, and gold surfaces. Mercury binds relatively strongly to all the metal surfaces studied, with binding energies up to #3;1 eV for Pt and Pd. DFT calculations underestimate the energy of adsorption with respect to available experimental data. Plane-wave DFT results using the local density approximation and the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof parametrizations of the generalized gradient approximation indicate that binding of mercury at hollow sites is preferred over binding at top or bridge sites. The interaction with mercury in order of increasing reactivity over the six metals studied is Ag #1;Au#1;Cu#1;Ni#1;Pt#1;Pd. Binding is stronger on the #1;001#2; faces of the metal surfaces, where mercury is situated in fourfold hollow sites as opposed to the threefold hollow sites on #1;111#2; faces. In general, mercury adsorption leads to decreases in the work function; adsorbate-induced work function changes are particularly dramatic on Pt.

  4. aux propositions Monte Verit Le Congressi Stefano Franscini, plate-

    E-Print Network [OSTI]

    Richner, Heinz

    Appel aux propositions Monte Verità Le Congressi Stefano Franscini, plate- forme de congrès de l'Ecole polytechnique fédérale de Zurich, offre la possibilité d'or- ganiser des conférences de recherche au Monte senior et junior, séjournant au Monte Verità pendant toute la durée de la conférence Le formulaire de

  5. Quantum Monte Carlo calculations for light nuclei

    SciTech Connect (OSTI)

    Wiringa, R.B.

    1998-08-01T23:59:59.000Z

    Quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A {le} 8 are made using a realistic Hamiltonian that fits NN scattering data. Results for more than 30 different (j{sup {prime}}, T) states, plus isobaric analogs, are obtained and the known excitation spectra are reproduced reasonably well. Various density and momentum distributions and electromagnetic form factors and moments have also been computed. These are the first microscopic calculations that directly produce nuclear shell structure from realistic NN interactions.

  6. Monte Carlo simulations on Graphics Processing Units

    E-Print Network [OSTI]

    Vadim Demchik; Alexei Strelchenko

    2009-03-30T23:59:59.000Z

    Implementation of basic local Monte-Carlo algorithms on ATI Graphics Processing Units (GPU) is investigated. The Ising model and pure SU(2) gluodynamics simulations are realized with the Compute Abstraction Layer (CAL) of ATI Stream environment using the Metropolis and the heat-bath algorithms, respectively. We present an analysis of both CAL programming model and the efficiency of the corresponding simulation algorithms on GPU. In particular, the significant performance speed-up of these algorithms in comparison with serial execution is observed.

  7. Monte Carlo Simulations of the Corrosion of Aluminoborosilicate...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Corrosion of Aluminoborosilicate Glasses. Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses. Abstract: Aluminum is one of the most common components included...

  8. Quantum Monte Carlo methods for nuclear physics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2012-01-01T23:59:59.000Z

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore »interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  9. Quantum Monte Carlo methods for nuclear physics

    E-Print Network [OSTI]

    J. Carlson; S. Gandolfi; F. Pederiva; Steven C. Pieper; R. Schiavilla; K. E. Schmidt; R. B. Wiringa

    2015-04-29T23:59:59.000Z

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  10. Quantum Monte Carlo methods for nuclear physics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carlson, Joseph A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Gandolfi, Stefano [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pederiva, Francesco [Univ. of Trento (Italy); Pieper, Steven C. [Argonne National Lab. (ANL), Argonne, IL (United States); Schiavilla, Rocco [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Old Dominion Univ., Norfolk, VA (United States); Schmidt, K. E, [Arizona State Univ., Tempe, AZ (United States); Wiringa, Robert B. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2012-01-01T23:59:59.000Z

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  11. Kinetic theory for dilute cohesive granular gases with a square well potential

    E-Print Network [OSTI]

    Satoshi Takada; Kuniyasu Saitoh; Hisao Hayakawa

    2015-06-15T23:59:59.000Z

    We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo.

  12. Kinetic lattice Monte Carlo simulations of interdiffusion in strained silicon germanium alloys

    SciTech Connect (OSTI)

    Chen, Renyu; Dunham, Scott T.

    2010-03-03T23:59:59.000Z

    Point-defect-mediated diffusion processes are investigated in strained SiGe alloys using kinetic lattice Monte Carlo *KLMC* simulation technique. The KLMC simulator incorporates an augmented lattice domain and includes defect structures, atomistic hopping mechanisms, and the stress dependence of transition rates obtained from density functional theory calculation results. Vacancy-mediated interdiffusion in strained SiGe alloys is analyzed, and the stress effect caused by the induced strain of germanium is quantified separately from that due to germanium-vacancy binding. The results indicate that both effects have substantial impact on interdiffusion. © 2010 American Vacuum Society.

  13. 1,2-CF bond activation of perfluoroarenes and alkylidene isomers of titanium. DFT analysis of the CeF bond activation pathway and rotation of the titanium

    E-Print Network [OSTI]

    Baik, Mu-Hyun

    1,2-CF bond activation of perfluoroarenes and alkylidene isomers of titanium. DFT analysis of the CeF bond activation pathway and rotation of the titanium alkylidene moiety José G. Andino, Hongjun Received in revised form 26 July 2011 Accepted 27 July 2011 Keywords: Alkylidene Titanium CeF bond

  14. Adjoint electron-photon transport Monte Carlo calculations with ITS

    SciTech Connect (OSTI)

    Lorence, L.J.; Kensek, R.P.; Halbleib, J.A. [Sandia National Labs., Albuquerque, NM (United States); Morel, J.E. [Los Alamos National Lab., NM (United States)

    1995-02-01T23:59:59.000Z

    A general adjoint coupled electron-photon Monte Carlo code for solving the Boltzmann-Fokker-Planck equation has recently been created. It is a modified version of ITS 3.0, a coupled electronphoton Monte Carlo code that has world-wide distribution. The applicability of the new code to radiation-interaction problems of the type found in space environments is demonstrated.

  15. STORM in Monte Carlo reactor physics calculations KAUR TUTTELBERG

    E-Print Network [OSTI]

    Haviland, David

    STORM in Monte Carlo reactor physics calculations KAUR TUTTELBERG Master of Science Thesis Carlo reactor physics criticality calculations. This is achieved by optimising the number of neutron for more efficient Monte Carlo reactor physics calculations, giving results with errors that can

  16. Special Topics Monte Carlo Methods in Science, Engineering and Business

    E-Print Network [OSTI]

    Shepp, Larry

    SYLLABUS Special Topics ­ Monte Carlo Methods in Science, Engineering and Business Fall, 2007 in Probability and Statistics 3. Simple Simulation Methods 4. Sequential Monte Carlo Methods 5. Markov Chain up shortly Prerequisite: First Graduate Level Mathematical Statistics Course It should be emphasized

  17. New Monte Carlo schemes for simulating diffusions in discontinuous media

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    New Monte Carlo schemes for simulating diffusions in discontinuous media Antoine Lejay1,2,3,4,5 Sylvain Maire6,7 April 28, 2012 Abstract We introduce new Monte Carlo simulation schemes for diffusions in a dis- continuous media divided in subdomains with piecewise constant diffusivity. These schemes

  18. New Monte Carlo schemes for simulating diffusions in discontinuous media

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    New Monte Carlo schemes for simulating diffusions in discontinuous media Antoine Lejay1,2,3,4,5 Sylvain Maire6,7 December 13, 2012 Abstract We introduce new Monte Carlo simulation schemes for diffusions in a dis- continuous media divided in subdomains with piecewise constant diffusivity. These schemes

  19. Monte Carlo Evaluation of Resampling-Based Hypothesis Tests

    E-Print Network [OSTI]

    Boos, Dennis

    of rejections. At each alternative this Monte Carlo estimate will be unbiased for the true power function of the function ( ), where (A) = 1 if A is true and = 0 otherwise. The connection to measurement error methods 1998 Abstract Monte Carlo estimation of the power of tests that require resampling can be very com

  20. RADIATIVE HEAT TRANSFER WITH QUASI-MONTE CARLO METHODS

    E-Print Network [OSTI]

    RADIATIVE HEAT TRANSFER WITH QUASI-MONTE CARLO METHODS A. Kersch1 W. Moroko2 A. Schuster1 1Siemens of Quasi-Monte Carlo to this problem. 1.1 Radiative Heat Transfer Reactors In the manufacturing of the problems which can be solved by such a simulation is high accuracy modeling of the radiative heat transfer

  1. Quantification of Uncertainties in Nuclear Density Functional theory

    E-Print Network [OSTI]

    N. Schunck; J. D. McDonnell; D. Higdon; J. Sarich; S. Wild

    2014-09-17T23:59:59.000Z

    Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global approach to nuclear structure that is applicable throughout the nuclear chart. In the past few years, a lot of effort has been devoted to setting up a general methodology to assess theoretical uncertainties in nuclear DFT calculations. In this paper, we summarize some of the recent progress in this direction. Most of the new material discussed here will be be published in separate articles.

  2. Quantum Ice : a quantum Monte Carlo study

    E-Print Network [OSTI]

    Nic Shannon; Olga Sikora; Frank Pollmann; Karlo Penc; Peter Fulde

    2011-12-13T23:59:59.000Z

    Ice states, in which frustrated interactions lead to a macroscopic ground-state degeneracy, occur in water ice, in problems of frustrated charge order on the pyrochlore lattice, and in the family of rare-earth magnets collectively known as spin ice. Of particular interest at the moment are "quantum spin ice" materials, where large quantum fluctuations may permit tunnelling between a macroscopic number of different classical ground states. Here we use zero-temperature quantum Monte Carlo simulations to show how such tunnelling can lift the degeneracy of a spin or charge ice, stabilising a unique "quantum ice" ground state --- a quantum liquid with excitations described by the Maxwell action of 3+1-dimensional quantum electrodynamics. We further identify a competing ordered "squiggle" state, and show how both squiggle and quantum ice states might be distinguished in neutron scattering experiments on a spin ice material.

  3. Correlations in the Monte Carlo Glauber model

    E-Print Network [OSTI]

    Jean-Paul Blaizot; Wojciech Broniowski; Jean-Yves Ollitrault

    2014-09-12T23:59:59.000Z

    Event-by-event fluctuations of observables are often modeled using the Monte Carlo Glauber model, in which the energy is initially deposited in sources associated with wounded nucleons. In this paper, we analyze in detail the correlations between these sources in proton-nucleus and nucleus-nucleus collisions. There are correlations arising from nucleon-nucleon correlations within each nucleus, and correlations due to the collision mechanism, which we dub twin correlations. We investigate this new phenomenon in detail. At the RHIC and LHC energies, correlations are found to have modest effects on size and eccentricity fluctuations, such that the Glauber model produces to a good approximation a collection of independent sources.

  4. Parametric Learning and Monte Carlo Optimization

    E-Print Network [OSTI]

    Wolpert, David H

    2007-01-01T23:59:59.000Z

    This paper uncovers and explores the close relationship between Monte Carlo Optimization of a parametrized integral (MCO), Parametric machine-Learning (PL), and `blackbox' or `oracle'-based optimization (BO). We make four contributions. First, we prove that MCO is mathematically identical to a broad class of PL problems. This identity potentially provides a new application domain for all broadly applicable PL techniques: MCO. Second, we introduce immediate sampling, a new version of the Probability Collectives (PC) algorithm for blackbox optimization. Immediate sampling transforms the original BO problem into an MCO problem. Accordingly, by combining these first two contributions, we can apply all PL techniques to BO. In our third contribution we validate this way of improving BO by demonstrating that cross-validation and bagging improve immediate sampling. Finally, conventional MC and MCO procedures ignore the relationship between the sample point locations and the associated values of the integrand; only th...

  5. A hybrid Monte Carlo and response matrix Monte Carlo method in criticality calculation

    SciTech Connect (OSTI)

    Li, Z.; Wang, K. [Dept. of Engineering Physics, Tsinghua Univ., Beijing, 100084 (China)

    2012-07-01T23:59:59.000Z

    Full core calculations are very useful and important in reactor physics analysis, especially in computing the full core power distributions, optimizing the refueling strategies and analyzing the depletion of fuels. To reduce the computing time and accelerate the convergence, a method named Response Matrix Monte Carlo (RMMC) method based on analog Monte Carlo simulation was used to calculate the fixed source neutron transport problems in repeated structures. To make more accurate calculations, we put forward the RMMC method based on non-analog Monte Carlo simulation and investigate the way to use RMMC method in criticality calculations. Then a new hybrid RMMC and MC (RMMC+MC) method is put forward to solve the criticality problems with combined repeated and flexible geometries. This new RMMC+MC method, having the advantages of both MC method and RMMC method, can not only increase the efficiency of calculations, also simulate more complex geometries rather than repeated structures. Several 1-D numerical problems are constructed to test the new RMMC and RMMC+MC method. The results show that RMMC method and RMMC+MC method can efficiently reduce the computing time and variations in the calculations. Finally, the future research directions are mentioned and discussed at the end of this paper to make RMMC method and RMMC+MC method more powerful. (authors)

  6. A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory

    E-Print Network [OSTI]

    Arindam Bankura; Biswajit Santra; Robert A. DiStasio Jr.; Charles W. Swartz; Michael L. Klein; Xifan Wu

    2015-03-25T23:59:59.000Z

    In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \\textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange ($E_{\\rm xx}$) and non-local van der Waals (vdW) interactions effectively \\textit{weaken} the interactions between the Cl$^-$ ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the underlying molecular structures. In addition, these orbital energy levels were also significantly affected by the DFT functional employed for the electronic structure; as the fraction of $E_{\\rm xx}$ was increased, the gap between the highest occupied molecular orbital of Cl$^-$ and the valence band maximum of liquid water steadily increased towards the experimental value.

  7. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

    SciTech Connect (OSTI)

    Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2014-05-14T23:59:59.000Z

    This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (V{sub XC}). None of the prominently used DFT approaches show these properties: the optimized effective potential V{sub XC} based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a “consistent” KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

  8. DFT study on cysteine adsorption mechanism on Au(111) and Au(110)

    SciTech Connect (OSTI)

    Buimaga-Iarinca, Luiza; Floare, Calin G.; Calborean, Adrian; Turcu, Ioan [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)] [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)

    2013-11-13T23:59:59.000Z

    Periodic density functional theory calculations were used to investigate relevant aspects of adsorption mechanisms of cysteine dimers in protonated form on Au(111) and Au(110) surfaces. The projected densities of states are explicitly discussed for all main chemical groups of cysteine, i.e. the amino group (NH2), the thiol group (SH) and the carboxylic group (COOH) to identify differences in adsorption mechanism. Special emphasis is put on the analysis of changes in the electronic structure of molecules adsorbed on Au(111) and Au(110) surfaces as well as the accompanying charge transfer mechanisms at molecule-substrate interaction.

  9. Optimal sampling efficiency in Monte Carlo sampling with an approximate potential

    SciTech Connect (OSTI)

    Coe, Joshua D [Los Alamos National Laboratory; Shaw, M Sam [Los Alamos National Laboratory; Sewell, Thomas D [U MISSOURI

    2009-01-01T23:59:59.000Z

    Building on the work of Iftimie et al., Boltzmann sampling of an approximate potential (the 'reference' system) is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is evaluated at a higher level of approximation (the 'full' system) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. For reference system chains of sufficient length, consecutive full energies are statistically decorrelated and thus far fewer are required to build ensemble averages with a given variance. Without modifying the original algorithm, however, the maximum reference chain length is too short to decorrelate full configurations without dramatically lowering the acceptance probability of the composite move. This difficulty stems from the fact that the reference and full potentials sample different statistical distributions. By manipulating the thermodynamic variables characterizing the reference system (pressure and temperature, in this case), we maximize the average acceptance probability of composite moves, lengthening significantly the random walk between consecutive full energy evaluations. In this manner, the number of full energy evaluations needed to precisely characterize equilibrium properties is dramatically reduced. The method is applied to a model fluid, but implications for sampling high-dimensional systems with ab initio or density functional theory (DFT) potentials are discussed.

  10. Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

    SciTech Connect (OSTI)

    Urbatsch, T.J.

    1995-11-01T23:59:59.000Z

    If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors.

  11. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

    SciTech Connect (OSTI)

    Jia, Weile, E-mail: jiawl@sccas.cn [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China) [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing (China); Fu, Jiyun, E-mail: fujy@sccas.cn [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China) [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing (China); Cao, Zongyan, E-mail: zycao@sccas.cn [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China)] [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China); Wang, Long, E-mail: wangl@sccas.cn [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China)] [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China); Chi, Xuebin, E-mail: chi@sccas.cn [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China)] [Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China); Gao, Weiguo, E-mail: wggao@fudan.edu.cn [School of Mathematical Sciences, Fudan University, 220 Handan Road, Shanghai 200433 (China) [School of Mathematical Sciences, Fudan University, 220 Handan Road, Shanghai 200433 (China); MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai (China); Wang, Lin-Wang, E-mail: lwwang@lbl.gov [Material Science Division, Lawrence Berkeley National Laboratory, One Cyclotron Road Mail Stop 50F Berkeley, CA 94720 (United States)] [Material Science Division, Lawrence Berkeley National Laboratory, One Cyclotron Road Mail Stop 50F Berkeley, CA 94720 (United States)

    2013-10-15T23:59:59.000Z

    Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP.

  12. Sequential Monte Carlo Methods for Protein Folding

    E-Print Network [OSTI]

    Peter Grassberger

    2004-08-26T23:59:59.000Z

    We describe a class of growth algorithms for finding low energy states of heteropolymers. These polymers form toy models for proteins, and the hope is that similar methods will ultimately be useful for finding native states of real proteins from heuristic or a priori determined force fields. These algorithms share with standard Markov chain Monte Carlo methods that they generate Gibbs-Boltzmann distributions, but they are not based on the strategy that this distribution is obtained as stationary state of a suitably constructed Markov chain. Rather, they are based on growing the polymer by successively adding individual particles, guiding the growth towards configurations with lower energies, and using "population control" to eliminate bad configurations and increase the number of "good ones". This is not done via a breadth-first implementation as in genetic algorithms, but depth-first via recursive backtracking. As seen from various benchmark tests, the resulting algorithms are extremely efficient for lattice models, and are still competitive with other methods for simple off-lattice models.

  13. Lattice field theory simulations of graphene

    E-Print Network [OSTI]

    Joaquín E. Drut; Timo A. Lähde

    2009-04-21T23:59:59.000Z

    We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods for the chiral condensate, which is the order parameter for the semimetal-insulator transition in graphene, induced by the Coulomb interaction between the massless electronic quasiparticles. The critical coupling and the associated exponents of this transition are determined by means of the logarithmic derivative of the chiral condensate and an equation-of-state analysis. A thorough discussion of finite-size effects is given, along with several tests of our calculational framework. These results strengthen the case for an insulating phase in suspended graphene, and indicate that the semimetal-insulator transition is likely to be of second order, though exhibiting neither classical critical exponents, nor the predicted phenomenon of Miransky scaling.

  14. Variance Reduction Techniques for Implicit Monte Carlo Simulations

    E-Print Network [OSTI]

    Landman, Jacob Taylor

    2013-09-19T23:59:59.000Z

    The Implicit Monte Carlo (IMC) method is widely used for simulating thermal radiative transfer and solving the radiation transport equation. During an IMC run a grid network is constructed and particles are sourced into the problem to simulate...

  15. An Analysis Tool for Flight Dynamics Monte Carlo Simulations

    E-Print Network [OSTI]

    Restrepo, Carolina 1982-

    2011-05-20T23:59:59.000Z

    and analysis work to understand vehicle operating limits and identify circumstances that lead to mission failure. A Monte Carlo simulation approach that varies a wide range of physical parameters is typically used to generate thousands of test cases...

  16. Enhancements in Continuous-Energy Monte Carlo Capabilities in SCALE

    SciTech Connect (OSTI)

    Bekar, Kursat B [ORNL] [ORNL; Celik, Cihangir [ORNL] [ORNL; Wiarda, Dorothea [ORNL] [ORNL; Peplow, Douglas E. [ORNL] [ORNL; Rearden, Bradley T [ORNL] [ORNL; Dunn, Michael E [ORNL] [ORNL

    2013-01-01T23:59:59.000Z

    Monte Carlo tools in SCALE are commonly used in criticality safety calculations as well as sensitivity and uncertainty analysis, depletion, and criticality alarm system analyses. Recent improvements in the continuous-energy data generated by the AMPX code system and significant advancements in the continuous-energy treatment in the KENO Monte Carlo eigenvalue codes facilitate the use of SCALE Monte Carlo codes to model geometrically complex systems with enhanced solution fidelity. The addition of continuous-energy treatment to the SCALE Monaco code, which can be used with automatic variance reduction in the hybrid MAVRIC sequence, provides significant enhancements, especially for criticality alarm system modeling. This paper describes some of the advancements in continuous-energy Monte Carlo codes within the SCALE code system.

  17. Variance Reduction Techniques for Implicit Monte Carlo Simulations 

    E-Print Network [OSTI]

    Landman, Jacob Taylor

    2013-09-19T23:59:59.000Z

    The Implicit Monte Carlo (IMC) method is widely used for simulating thermal radiative transfer and solving the radiation transport equation. During an IMC run a grid network is constructed and particles are sourced into the problem to simulate...

  18. DFT modeling of adsorption onto uranium metal using large-scale parallel computing

    SciTech Connect (OSTI)

    Davis, N.; Rizwan, U. [Department of Nuclear, Plasma, and Radiological Engineering, University of Illinois at Urbana-Champaign, Urbana, IL (United States)

    2013-07-01T23:59:59.000Z

    There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)

  19. Shift: A Massively Parallel Monte Carlo Radiation Transport Package

    SciTech Connect (OSTI)

    Pandya, Tara M [ORNL; Johnson, Seth R [ORNL; Davidson, Gregory G [ORNL; Evans, Thomas M [ORNL; Hamilton, Steven P [ORNL

    2015-01-01T23:59:59.000Z

    This paper discusses the massively-parallel Monte Carlo radiation transport package, Shift, de- veloped at Oak Ridge National Laboratory. It reviews the capabilities, implementation, and parallel performance of this code package. Scaling results demonstrate very good strong and weak scaling behavior of the implemented algorithms. Benchmark results from various reactor problems show that Shift results compare well to other contemporary Monte Carlo codes and experimental results.

  20. Monte Carlos of the new generation: status and progress

    SciTech Connect (OSTI)

    Frixione, Stefano [INFN, Sezione di Genova, Via Dodecaneso 33, 16146 Genova (Italy)

    2005-03-22T23:59:59.000Z

    Standard parton shower monte carlos are designed to give reliable descriptions of low-pT physics. In the very high-energy regime of modern colliders, this is may lead to largely incorrect predictions of the basic reaction processes. This motivated the recent theoretical efforts aimed at improving monte carlos through the inclusion of matrix elements computed beyond the leading order in QCD. I briefly review the progress made, and discuss bottom production at the Tevatron.

  1. DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries

    E-Print Network [OSTI]

    Thygesen, Kristian

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries J. M-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown

  2. Implications of Monte Carlo Statistical Errors in Criticality Safety Assessments

    SciTech Connect (OSTI)

    Pevey, Ronald E.

    2005-09-15T23:59:59.000Z

    Most criticality safety calculations are performed using Monte Carlo techniques because of Monte Carlo's ability to handle complex three-dimensional geometries. For Monte Carlo calculations, the more histories sampled, the lower the standard deviation of the resulting estimates. The common intuition is, therefore, that the more histories, the better; as a result, analysts tend to run Monte Carlo analyses as long as possible (or at least to a minimum acceptable uncertainty). For Monte Carlo criticality safety analyses, however, the optimization situation is complicated by the fact that procedures usually require that an extra margin of safety be added because of the statistical uncertainty of the Monte Carlo calculations. This additional safety margin affects the impact of the choice of the calculational standard deviation, both on production and on safety. This paper shows that, under the assumptions of normally distributed benchmarking calculational errors and exact compliance with the upper subcritical limit (USL), the standard deviation that optimizes production is zero, but there is a non-zero value of the calculational standard deviation that minimizes the risk of inadvertently labeling a supercritical configuration as subcritical. Furthermore, this value is shown to be a simple function of the typical benchmarking step outcomes--the bias, the standard deviation of the bias, the upper subcritical limit, and the number of standard deviations added to calculated k-effectives before comparison to the USL.

  3. Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): Extraction and DFT study

    SciTech Connect (OSTI)

    Makrlik, Emanuel [Czech University of Life Sciences, Prague, Kamy´cká; Toman, Petr [Institute of Macromolecular Chemistry, Prague; Vanura, Petr [Institute of Chemical Technology, Prague, Czech Republic; Moyer, Bruce A [ORNL

    2013-01-01T23:59:59.000Z

    From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I (aq) + 1 (org),1Cs+ (org) + I (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as logKex (1Cs+, I) = 2.1 0.1. Further, the stability constant of the 1Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 C: log borg (1Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1Cs+ was derived. In the resulting 1Cs+ complex, the central cation Cs+ is bound by eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation p interaction.

  4. Decomposition Pathways of Tetraalkylammonium Hydroxides: Experimental and DFT Studies and Their Implications for Alkaline Exchange Fuel Cell Membranes

    SciTech Connect (OSTI)

    Pivovar, B. S.; Edson, J. B.; Macomber, C. S.; Long, H.; Boncella, J. M.

    2012-01-01T23:59:59.000Z

    The mechanism of the thermal decomposition of a series of alkyl trimethyl ammonium hydroxides ([RMe{sub 3}N][OH], R = Et, n-Pr, i-Bu, PhCH{sub 2}, Me{sub 3}CCH{sub 2}) was studied using TGA, evolved gas analysis and NMR spectroscopy due to the importance of these and related ions in anion exchange fuel cell membranes. Isotopic labeling with deuterium showed that deprotonation of the methyl groups of the ammonium ions by deuteroxide establishes a rapid equilibrium between the tetraalkyl ammonium ions and the nitrogen ylide species and water that scrambles the deuterium with the proton on the methyl groups. The products of the thermal decomposition when R = Et, n-Pr, i-Bu are predominately olefins arising from Hoffmann elimination, while the neopentyl substituted ammonium ion gives only neopentyl trimethyl amine and methanol, the products of S{sub N}2 attack of hydroxide on the methyl groups. DFT studies of these reactions confirm the relative activation barriers that are observed in the experimental decomposition studies.

  5. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium

    E-Print Network [OSTI]

    Shulenburger, Luke; Desjarlais, M P

    2015-01-01T23:59:59.000Z

    Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an oppor- tunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation. After removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  6. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    SciTech Connect (OSTI)

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco, E-mail: jacco.vandestreek@sund.ku.dk [Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100 (Denmark)

    2014-08-01T23:59:59.000Z

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ?). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H?O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  7. Lattice Monte Carlo Simulations of Polymer Melts

    E-Print Network [OSTI]

    Hsiao-Ping Hsu

    2015-03-03T23:59:59.000Z

    We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This process leads to a significantly faster decrease of the number of overlapping monomers on the lattice. This is useful for simulating very large systems, where the statistical properties of the model with a marginally incomplete elimination of excluded volume violations are the same as those of the model with strictly excluded volume. We find that the internal mean square end-to-end distance for moderately stiff chains in a melt can be very well described by a freely rotating chain model with a precise estimate of the bond-bond orientational correlation between two successive bond vectors in equilibrium. The plot of the probability distributions of the reduced end-to-end distance of chains of different stiffness also shows that the data collapse is excellent and described very well by the Gaussian distribution for ideal chains. However, while our results confirm the systematic deviations between Gaussian statistics for the chain structure factor $S_c(q)$ [minimum in the Kratky-plot] found by Wittmer et al.~\\{EPL {\\bf 77} 56003 (2007).\\} for fully flexible chains in a melt, we show that for the available chain length these deviations are no longer visible, when the chain stiffness is included. The mean square bond length and the compressibility estimated from collective structure factors depend slightly on the stiffness of the chains.

  8. Effective scalar field theory for the electroweak phase transition

    E-Print Network [OSTI]

    Karsch, Frithjof; Patkós, András

    1994-01-01T23:59:59.000Z

    We investigate an effective model for the finite temperature restoration phase transition of the electroweak theory. It is obtained by dimensional reduction of the 3+1 dimensional full theory and by subsequent integration over all static gauge degrees of freedom. The resulting theory corresponds to a 3-dimensional O(4) ferromagnet containing cubic and quartic terms of the field in its potential function. Possible nonperturbative effects of a magnetic screening mass are parametrically included in the potential. We analyse the theory using mean field and numerical Monte Carlo (MC) simulation methods. At the value of the physical Higgs mass m_H=37~{\\rm GeV}, considered in the present investigation, we find a discontinuous symmetry restoring phase transition. We determine the critical temperature, order parameter jump, interface tension and latent heat characteristics of the transition. The Monte Carlo results indicate a somewhat weaker first order phase transition as compared to the mean field treatment, demonst...

  9. The monopole mass in the random percolation gauge theory

    E-Print Network [OSTI]

    Pietro Giudice; Ferdinando Gliozzi; Stefano Lottini

    2008-11-17T23:59:59.000Z

    We study the behaviour of the monopole at finite temperature in the (2+1)-dimensional lattice gauge theory dual to the percolation model; by exploiting the correspondences to statistical systems, we possess powerful tools to evaluate the monopole mass both above and below the critical temperature with high-precision Monte Carlo simulations.

  10. Boolean Theory laws proof Number Theory Character Theory

    E-Print Network [OSTI]

    Hehner, Eric C.R.

    Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets Strings Lists for loop 1/109 #12;Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets Strings with exit for loop 2/109 #12;Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets

  11. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect (OSTI)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)] [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

    2014-03-28T23:59:59.000Z

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  12. Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions

    E-Print Network [OSTI]

    Krishtal, Alisa; Genova, Alessandro; Pavanello, Michele

    2015-01-01T23:59:59.000Z

    Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.

  13. Hydration of gas-phase ytterbium ion complexes studied by experiment and theory

    SciTech Connect (OSTI)

    Rutkowski, Philip X; Michelini, Maria C.; Bray, Travis H.; Russo, Nino; Marcalo, Joaquim; Gibson, John K.

    2011-02-11T23:59:59.000Z

    Hydration of ytterbium (III) halide/hydroxide ions produced by electrospray ionization was studied in a quadrupole ion trap mass spectrometer and by density functional theory (DFT). Gas-phase YbX{sub 2}{sup +} and YbX(OH){sup +} (X = OH, Cl, Br, or I) were found to coordinate from one to four water molecules, depending on the ion residence time in the trap. From the time dependence of the hydration steps, relative reaction rates were obtained. It was determined that the second hydration was faster than both the first and third hydrations, and the fourth hydration was the slowest; this ordering reflects a combination of insufficient degrees of freedom for cooling the hot monohydrate ion and decreasing binding energies with increasing hydration number. Hydration energetics and hydrate structures were computed using two approaches of DFT. The relativistic scalar ZORA approach was used with the PBE functional and all-electron TZ2P basis sets; the B3LYP functional was used with the Stuttgart relativistic small-core ANO/ECP basis sets. The parallel experimental and computational results illuminate fundamental aspects of hydration of f-element ion complexes. The experimental observations - kinetics and extent of hydration - are discussed in relationship to the computed structures and energetics of the hydrates. The absence of pentahydrates is in accord with the DFT results, which indicate that the lowest energy structures have the fifth water molecule in the second shell.

  14. Van der Waals density-functional theory study for bulk solids with BCC, FCC, and diamond structures

    E-Print Network [OSTI]

    Park, Jinwoo; Hong, Suklyun

    2015-01-01T23:59:59.000Z

    Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many encouraging approaches have been proposed to combine vdW interactions with standard approximate DFT calculations. Despite many vdW studies, there is no consensus on the reliability of vdW methods. To help further development of vdW methods, we have assessed various vdW functionals through the calculation of structural prop- erties at equilibrium, such as lattice constants, bulk moduli, and cohesive energies, for bulk solids, including alkali, alkali-earth, and transition metals, with BCC, FCC, and diamond structures as the ground state structure. These results provide important information for the vdW-related materials research, which is essential for designing and optimizing materials systems for desired physical and chemical properties.

  15. A Multivariate Time Series Method for Monte Carlo Reactor Analysis

    SciTech Connect (OSTI)

    Taro Ueki

    2008-08-14T23:59:59.000Z

    A robust multivariate time series method has been established for the Monte Carlo calculation of neutron multiplication problems. The method is termed Coarse Mesh Projection Method (CMPM) and can be implemented using the coarse statistical bins for acquisition of nuclear fission source data. A novel aspect of CMPM is the combination of the general technical principle of projection pursuit in the signal processing discipline and the neutron multiplication eigenvalue problem in the nuclear engineering discipline. CMPM enables reactor physicists to accurately evaluate major eigenvalue separations of nuclear reactors with continuous energy Monte Carlo calculation. CMPM was incorporated in the MCNP Monte Carlo particle transport code of Los Alamos National Laboratory. The great advantage of CMPM over the traditional Fission Matrix method is demonstrated for the three space-dimensional modeling of the initial core of a pressurized water reactor.

  16. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

    Andrea Zen; Ye Luo; Guglielmo Mazzola; Leonardo Guidoni; Sandro Sorella

    2015-04-21T23:59:59.000Z

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.

  17. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

    Andrea Zen; Ye Luo; Guglielmo Mazzola; Leonardo Guidoni; Sandro Sorella

    2014-12-09T23:59:59.000Z

    Despite liquid water is ubiquitous in chemical reactions at roots of life and climate on earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in excellent agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.

  18. Boolean Theory laws proof Number Theory Character Theory

    E-Print Network [OSTI]

    Hehner, Eric C.R.

    construction induction Recursive Program Definition construction induction Theory Design and Implementation Definition construction induction Theory Design and Implementation data theory program theory Data Recursive Data Definition construction induction Recursive Program Definition construction induction Theory

  19. Sulfur K-Edge XAS and DFT Calculations on NitrileHydratase: Geometric and Electronic Structure of the Non-heme Iron Active Site

    SciTech Connect (OSTI)

    Dey, Abhishek; Chow, Marina; /Stanford U., Chem. Dept.; Taniguchi, Kayoko; /Wako, RIKEN; Lugo-Mas, Priscilla; Davin, Steven; /Washington U., Seattle; Maeda, Mizuo; /SLAC,; Kovacs, Julie A.; /Washington U., Seattle; Odaka, Masafumi; /Wako, RIKEN; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; /SLAC, SSRL

    2006-09-28T23:59:59.000Z

    The geometric and electronic structure of the active site of the non-heme iron enzyme nitrile hydratase (NHase) is studied using sulfur K-edge XAS and DFT calculations. Using thiolate (RS{sup -})-, sulfenate (RSO{sup -})-, and sulfinate (RSO{sub 2}{sup -})-ligated model complexes to provide benchmark spectral parameters, the results show that the S K-edge XAS is sensitive to the oxidation state of S-containing ligands and that the spectrum of the RSO- species changes upon protonation as the S-O bond is elongated (by {approx}0.1 {angstrom}). These signature features are used to identify the three cysteine residues coordinated to the low-spin Fe{sup III} in the active site of NHase as CysS{sup -}, CysSOH, and CysSO{sub 2}{sup -} both in the NO-bound inactive form and in the photolyzed active form. These results are correlated to geometry-optimized DFT calculations. The pre-edge region of the X-ray absorption spectrum is sensitive to the Z{sub eff} of the Fe and reveals that the Fe in [FeNO]{sup 6} NHase species has a Z{sub eff} very similar to that of its photolyzed Fe{sup III} counterpart. DFT calculations reveal that this results from the strong {pi} back-bonding into the {pi}* antibonding orbital of NO, which shifts significant charge from the formally t{sub 2}{sup 6} low-spin metal to the coordinated NO.

  20. Application of Dynamic Monte Carlo Technique in Proton Beam Radiotherapy using Geant4 Simulation Toolkit

    E-Print Network [OSTI]

    Guan, Fada 1982-

    2012-04-27T23:59:59.000Z

    Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics...

  1. Parallel algorithms for Monte Carlo particle transport simulation on exascale computing architectures

    E-Print Network [OSTI]

    Romano, Paul K. (Paul Kollath)

    2013-01-01T23:59:59.000Z

    Monte Carlo particle transport methods are being considered as a viable option for high-fidelity simulation of nuclear reactors. While Monte Carlo methods offer several potential advantages over deterministic methods, there ...

  2. Thermoelectric transport perpendicular to thin-film heterostructures calculated using the Monte Carlo technique

    E-Print Network [OSTI]

    Thermoelectric transport perpendicular to thin-film heterostructures calculated using the Monte The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties ballistic thermionic transport and fully diffusive thermoelectric transport is also described. DOI: 10

  3. Monte Carlo Filtering on Lie Groups Alessandro Chiuso 1 and Stefano Soatto 2

    E-Print Network [OSTI]

    Soatto, Stefano

    Monte Carlo Filtering on Lie Groups Alessandro Chiuso 1 and Stefano Soatto 2 Abstract We propose to be consistent with the updated conditional distribution. The algorithm proposed, like other Monte Carlo methods

  4. The theoretical development of a new high speed solution for Monte Carlo radiation transport computations 

    E-Print Network [OSTI]

    Pasciak, Alexander Samuel

    2007-04-25T23:59:59.000Z

    Advancements in parallel and cluster computing have made many complex Monte Carlo simulations possible in the past several years. Unfortunately, cluster computers are large, expensive, and still not fast enough to make the Monte Carlo technique...

  5. Application of Dynamic Monte Carlo Technique in Proton Beam Radiotherapy using Geant4 Simulation Toolkit 

    E-Print Network [OSTI]

    Guan, Fada 1982-

    2012-04-27T23:59:59.000Z

    Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics...

  6. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to tranform orbitals from the plane wave basis ( where the...

  7. Cellar theory

    E-Print Network [OSTI]

    2015-03-12T23:59:59.000Z

    Cellar theory. A. Eremenko. March 12, 2015. The temperature on the Earth surface at a given place experiences roughly speaking periodic fluctuation, daily and ...

  8. Calculating coherent pair production with Monte Carlo methods

    SciTech Connect (OSTI)

    Bottcher, C.; Strayer, M.R.

    1989-01-01T23:59:59.000Z

    We discuss calculations of the coherent electromagnetic pair production in ultra-relativistic hadron collisions. This type of production, in lowest order, is obtained from three diagrams which contain two virtual photons. We discuss simple Monte Carlo methods for evaluating these classes of diagrams without recourse to involved algebraic reduction schemes. 19 refs., 11 figs.

  9. The Rhenish stoneware from the Monte Cristi shipwreck, Dominican Republic

    E-Print Network [OSTI]

    Lessmann, Anne Wood

    1997-01-01T23:59:59.000Z

    Discovered in 1966 off the north coast of the Dominican Republic, the Monte Cristi shipwreck represents the remains of an English-built ship carrying a Dutch cargo that sank in Spanish waters during the mid-17th century. Despite heavy salvage...

  10. Multiple Overlapping Tiles for Contextual Monte Carlo Tree Search

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    generation of libraries for linear transforms [4] or active learning [8]. The use of Monte Carlo simulations is to group simulations where two particular actions have been selected by the same player. Then, we learn simulations in the MCTS algorithm has been proposed. We first present reinforcement learning, the principle

  11. ENVIRONMENTAL MODELING: 1 APPLICATIONS: MONTE CARLO SENSITIVITY SIMULATIONS

    E-Print Network [OSTI]

    Dimov, Ivan

    SIMULATIONS TO THE PROBLEM OF AIR POLLUTION TRANSPORT 3 1.1 The Danish Eulerian Model #12;Chapter 1 APPLICATIONS: MONTE CARLO SENSITIVITY SIMULATIONS TO THE PROBLEM OF AIR POLLUTION of pollutants in a real-live scenario of air-pollution transport over Europe. First, the developed technique

  12. Auxiliary field Monte Carlo for charged particles A. C. Maggs

    E-Print Network [OSTI]

    Maggs, Anthony

    ~ . This is the wrong statistical weight for particles interacting via Coulomb's law. While evaluation of the energy; accepted 20 November 2003 This article describes Monte Carlo algorithms for charged systems using.1063/1.1642587 I. INTRODUCTION Fast methods for calculating Coulomb interactions are of the greatest importance

  13. Selection Criteria Based on Monte Carlo Simulation and Cross Validation

    E-Print Network [OSTI]

    Shang, Junfeng

    Shang Bowling Green State University, USA Abstract In the mixed modeling framework, Monte Carlo State University, Bowling Green, OH 43403. #12;1 Introduction The Akaike (1973, 1974) information-mail: jshang@bgnet.bgsu.edu. Department of Mathematics and Statistics, 450 Math Science Building, Bowling Green

  14. Evolutionary Monte Carlo for protein folding simulations Faming Lianga)

    E-Print Network [OSTI]

    Liang, Faming

    Evolutionary Monte Carlo for protein folding simulations Faming Lianga) Department of Statistics to simulations of protein folding on simple lattice models, and to finding the ground state of a protein. In all structures in protein folding. The numerical results show that it is drastically superior to other methods

  15. Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations

    E-Print Network [OSTI]

    Lisal, Martin

    Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations C.M. COLINAa,b, *, C and speed of sound for carbon dioxide (CO2) in the supercritical region, using the fluctuation method based: Fluctuations; Carbon dioxide; 2CLJQ; Joule­Thomson coefficient; Speed of sound INTRODUCTION Simulation methods

  16. Quantum Monte Carlo calculations of symmetric nuclear matter

    E-Print Network [OSTI]

    Stefano Gandolfi; Francesco Pederiva; Stefano Fantoni; Kevin E. Schmidt

    2007-04-13T23:59:59.000Z

    We present an accurate numerical study of the equation of state of nuclear matter based on realistic nucleon--nucleon interactions by means of Auxiliary Field Diffusion Monte Carlo (AFDMC) calculations. The AFDMC method samples the spin and isospin degrees of freedom allowing for quantum simulations of large nucleonic systems and can provide quantitative understanding of problems in nuclear structure and astrophysics.

  17. Quantum theory Bohrification: topos theory and quantum theory

    E-Print Network [OSTI]

    Spitters, Bas

    Quantum theory Bohrification: topos theory and quantum theory Bas Spitters Domains XI, 9/9/2014 Bas Spitters Bohrification: topos theory and quantum theory #12;Quantum theory Point-free Topology The axiom, Krein-Millman, Alaoglu, Hahn-Banach, Gelfand, Zariski, ... Bas Spitters Bohrification: topos theory

  18. Ferromagnetism in GaN: Gd: A density functional theory study

    SciTech Connect (OSTI)

    Stevenson, Cynthia; Stevenson, Cynthia

    2008-02-04T23:59:59.000Z

    First principle calculations of the electronic structure and magnetic interaction of GaN:Gd have been performed within the Generalized Gradient Approximation (GGA) of the density functional theory (DFT) with the on-site Coulomb energy U taken into account (also referred to as GGA+U). The ferromagnetic p-d coupling is found to be over two orders of magnitude larger than the s-d exchange coupling. The experimental colossal magnetic moments and room temperature ferromagnetism in GaN:Gd reported recently are explained by the interaction of Gd 4f spins via p-d coupling involving holes introduced by intrinsic defects such as Ga vacancies.

  19. Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes

    E-Print Network [OSTI]

    Han, Li

    1 Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes Li Han 1 Keywords: Conformation space, conformational changes, Monte Carlo, probabilistic roadmaps. 1. In this work, we have developed a hybrid Probabilistic Roadmap and Monte Carlo planner for biomolecule

  20. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    Lecture 1: Introduction and Monte Carlo basics some model applications random number generation Monte force being outside some specified range Note: if we turn this into a full finite element analysis on the boundary. Mike Giles (Oxford) Monte Carlo methods October 25, 2013 7 / 28 #12;Application 3 In modelling

  1. SCALING RELATIONS IN DENSITY FUNCTIONAL THEORY AND

    E-Print Network [OSTI]

    Burke, Kieron

    are being made to apply DFT to systems of bio- logical interest that would otherwise be unfeasible with traditional wavefunction methods. Although much of present research in DFT development focuses on an extension to the study of models for organometallic catalysts used in the dehydrogenation of alkanes to form alkenes

  2. Using Fundamental Measure Theory to Treat the Correlation Function of the Inhomogeneous Hard-Sphere Fluid

    E-Print Network [OSTI]

    Jeff Schulte; Patrick Kreitzberg; Chris Haglund; David Roundy

    2012-08-31T23:59:59.000Z

    We investigate the value of the correlation function of an inhomogeneous hard-sphere fluid at contact. This quantity plays a critical role in Statistical Associating Fluid Theory (SAFT), which is the basis of a number of recently developed classical density functionals. We define two averaged values for the correlation function at contact, and derive formulas for each of them from the White Bear version of the Fundamental Measure Theory functional, using an assumption of thermodynamic consistency. We test these formulas, as well as two existing formulas against Monte Carlo simulations, and find excellent agreement between the Monte Carlo data and one of our averaged correlation functions.

  3. Dynamics of observables and exactly solvable quantum problems: Using time-dependent density functional theory to control quantum systems

    E-Print Network [OSTI]

    Mehdi Farzanehpour; I. V. Tokatly

    2015-06-29T23:59:59.000Z

    We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schr\\"odinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum NOT gate.

  4. Quantum Field Theory and Representation Theory

    E-Print Network [OSTI]

    Woit, Peter

    Quantum Field Theory and Representation Theory Peter Woit woit@math.columbia.edu Department of Mathematics Columbia University Quantum Field Theory and Representation Theory ­ p.1 #12;Outline of the talk · Quantum Mechanics and Representation Theory: Some History Quantum Field Theory and Representation Theory

  5. Solvation free energy calculations using continuum dielectric model for the solvent and gradient-corrected density functional theory for the solute

    SciTech Connect (OSTI)

    Tawa, G.J.; Martin, R.L.; Pratt, L.R.; Russo, T.V. [Los Alamos National Lab., NM (United States)] [Los Alamos National Lab., NM (United States)

    1996-02-01T23:59:59.000Z

    Electrostatic solvation free energies are calculated using a self consistent reaction field (SCRF) procedure that combines a continuum dielectric model of the solvent with both Hartree-Fock (HF) and density functional theory (DFT) for the solute. Several molecules are studied in aqueous solution. They comprise three groups: nonpolar neutral, polar neutral, and ionic. The calculated values of {Delta}G{sup e1} are sensitive to the atomic radii used to define the solute molecular surface, particularly to the value of the hydrogen radius. However, the values of {Delta}G{sup e1} exhibit reasonable correlation with experiment when a previously determined, physically motivated set of atomic radii were used to define the van der Waals surface of the solute. The standard deviation between theory and experiment is 2.51 kcal/mol for HF and 2.21 kcal/mol for DFT for the 14 molecules examined. The errors with HF or DFT are similar. The relative difference between the calculated values of {Delta}G{sup e1} and experiment is largest for nonpolar neutral molecules, intermediate for polar neutral molecules, and smallest for ions. This is consistent with the expected relative importance of nonelectrostatic contributions to the free energy that are omitted in the model. 92 refs., 4 figs., 6 tabs.

  6. Smooth Field Theories and Homotopy Field Theories

    E-Print Network [OSTI]

    Wilder, Alan Cameron

    2011-01-01T23:59:59.000Z

    1 . . . . . . . . 4 Categories of Field Theories 4.1 Functorto super symmetric field theories. CRM Proceedings and0-dimensional super symmetric field theories. preprint 2008.

  7. On Conformal Field Theory and Number Theory

    E-Print Network [OSTI]

    Huang, An

    2011-01-01T23:59:59.000Z

    Frontiers in Number Theory, Physics, and Ge- ometry II. (Witten, Quantum Field Theory, Crassmannians, and AlgebraicJ. Polchinski, String Theory, Vol. 1, Cambridge Univ.

  8. Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

    SciTech Connect (OSTI)

    Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)] [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    2014-04-28T23:59:59.000Z

    We have developed the multicomponent hybrid density functional theory [MC-(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC-(HF+DFT) method with PCM (MC-B3LYP/PCM). Our MC-B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents.

  9. A Theory of Governance

    E-Print Network [OSTI]

    Bevir, Mark

    2013-01-01T23:59:59.000Z

    Marsh, eds. , The State: Theory and Issues. Basingstoke, UK:Passion,” Administra- tive Theory & Praxis 18 (1996), 97–?Public Administration Theory,” Administrative Theory &

  10. Efficient, automated Monte Carlo methods for radiation transport

    SciTech Connect (OSTI)

    Kong Rong; Ambrose, Martin [Claremont Graduate University, 150 E. 10th Street, Claremont, CA 91711 (United States); Spanier, Jerome [Claremont Graduate University, 150 E. 10th Street, Claremont, CA 91711 (United States); Beckman Laser Institute and Medical Clinic, University of California, 1002 Health Science Road E., Irvine, CA 92612 (United States)], E-mail: jspanier@uci.edu

    2008-11-20T23:59:59.000Z

    Monte Carlo simulations provide an indispensible model for solving radiative transport problems, but their slow convergence inhibits their use as an everyday computational tool. In this paper, we present two new ideas for accelerating the convergence of Monte Carlo algorithms based upon an efficient algorithm that couples simulations of forward and adjoint transport equations. Forward random walks are first processed in stages, each using a fixed sample size, and information from stage k is used to alter the sampling and weighting procedure in stage k+1. This produces rapid geometric convergence and accounts for dramatic gains in the efficiency of the forward computation. In case still greater accuracy is required in the forward solution, information from an adjoint simulation can be added to extend the geometric learning of the forward solution. The resulting new approach should find widespread use when fast, accurate simulations of the transport equation are needed.

  11. Fixed-Node Diffusion Monte Carlo of Lithium Systems

    E-Print Network [OSTI]

    Rasch, Kevin

    2015-01-01T23:59:59.000Z

    We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to avoid any possible impact by pseudo potentials. The focus of the study is the fixed-node errors, and for that purpose we test several orbital sets in order to provide the most accurate nodal hyper surfaces. We compare our results to other high accuracy calculations wherever available and to experimental results so as to quantify the the fixed-node errors. The results for these Li systems show that fixed-node quantum Monte Carlo achieves remarkably high accuracy total energies and recovers 97-99 % of the correlation energy.

  12. MC++: Parallel, portable, Monte Carlo neutron transport in C++

    SciTech Connect (OSTI)

    Lee, S.R.; Cummings, J.C. [Los Alamos National Lab., NM (United States); Nolen, S.D. [Texas A& M Univ., College Station, TX (United States). Dept. of Nuclear Engineering

    1997-02-01T23:59:59.000Z

    We have developed an implicit Monte Carlo neutron transport code in C++ using the Parallel Object-Oriented Methods and Applications (POOMA) class library. MC++ runs in parallel on and is portable to a wide variety of platforms, including MPPs, clustered SMPs, and individual workstations. It contains appropriate classes and abstractions for particle transport and parallelism. Current capabilities of MC++ are discussed, along with future plans and physics and performance results on many different platforms.

  13. OBJECT KINETIC MONTE CARLO SIMULATIONS OF MICROSTRUCTURE EVOLUTION

    SciTech Connect (OSTI)

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2013-09-30T23:59:59.000Z

    The objective is to report the development of the flexible object kinetic Monte Carlo (OKMC) simulation code KSOME (kinetic simulation of microstructure evolution) which can be used to simulate microstructure evolution of complex systems under irradiation. In this report we briefly describe the capabilities of KSOME and present preliminary results for short term annealing of single cascades in tungsten at various primary-knock-on atom (PKA) energies and temperatures.

  14. Regional Monte Carlo solution of elliptic partial differential equations

    SciTech Connect (OSTI)

    Booth, T.E.

    1981-01-01T23:59:59.000Z

    A continuous random walk procedure for solving some elliptic partial differential equations at a single point is generalized to estimate the solution everywhere. The Monte Carlo method described here is exact (except at the boundary) in the sense that the only error is the statistical sampling error that tends to zero as the sample size increases. A method to estimate the error introduced at the boundary is provided so that the boundary error can always be made less than the statistical error.

  15. The hybrid Monte Carlo Algorithm and the chiral transition

    SciTech Connect (OSTI)

    Gupta, R.

    1987-01-01T23:59:59.000Z

    In this talk the author describes tests of the Hybrid Monte Carlo Algorithm for QCD done in collaboration with Greg Kilcup and Stephen Sharpe. We find that the acceptance in the glubal Metropolis step for Staggered fermions can be tuned and kept large without having to make the step-size prohibitively small. We present results for the finite temperature transition on 4/sup 4/ and 4 x 6/sup 3/ lattices using this algorithm.

  16. Monte Carlo approach to nuclei and nuclear matter

    SciTech Connect (OSTI)

    Fantoni, Stefano [S.I.S.S.A., International School of Advanced Studies, INFN, Sezione di Trieste and INFM, CNR-DEMOCRITOS National Supercomputing Center (Italy); Gandolfi, Stefano; Illarionov, Alexey Yu. [S.I.S.S.A., International School of Advanced Studies, INFN, Sezione di Trieste (Italy); Schmidt, Kevin E. [Department of Physics, Arizona State University (United States); Pederiva, Francesco [Dipartimento di Fisica, University of Trento (Italy); INFM, CNR-DEMOCRITOS National Supercomputing Center (Greece)

    2008-10-13T23:59:59.000Z

    We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low-density regime are computed, using a realistic Hamiltonian containing the Argonne AV8' plus Urbana IX three-nucleon interaction. Preliminary results for the EOS of isospin-asymmetric nuclear matter are also presented.

  17. Monte Carlo approach to nuclei and nuclear matter

    E-Print Network [OSTI]

    Stefano Fantoni; Stefano Gandolfi; Alexey Yu. Illarionov; Kevin E. Schmidt; Francesco Pederiva

    2008-07-31T23:59:59.000Z

    We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low--density regime are computed, using a realistic Hamiltonian containing the Argonne AV8' plus Urbana IX three--nucleon interaction. Preliminary results for the EOS of isospin--asymmetric nuclear matter are also presented.

  18. Quantum Monte Carlo Calculations of Symmetric Nuclear Matter

    SciTech Connect (OSTI)

    Gandolfi, Stefano [Dipartimento di Fisica and INFN, University of Trento, via Sommarive 14, I-38050 Povo, Trento (Italy); Pederiva, Francesco [Dipartimento di Fisica and INFN, University of Trento, via Sommarive 14, I-38050 Povo, Trento (Italy); CNR-DEMOCRITOS National Supercomputing Center, Trieste (Italy); Fantoni, Stefano [Scuola Internazionale Superiore di Studi Avanzati and INFN via Beirut 2/4, 34014 Trieste (Italy); CNR-DEMOCRITOS National Supercomputing Center, Trieste (Italy); Schmidt, Kevin E. [Department of Physics, Arizona State University, Tempe, Arizona (United States)

    2007-03-09T23:59:59.000Z

    We present an accurate numerical study of the equation of state of nuclear matter based on realistic nucleon-nucleon interactions by means of auxiliary field diffusion Monte Carlo (AFDMC) calculations. The AFDMC method samples the spin and isospin degrees of freedom allowing for quantum simulations of large nucleonic systems and represents an important step forward towards a quantitative understanding of problems in nuclear structure and astrophysics.

  19. ORAL QUAL SYLLABUS: SET THEORY; ERGODIC THEORY

    E-Print Network [OSTI]

    ORAL QUAL SYLLABUS: SET THEORY; ERGODIC THEORY SAMUEL COSKEY Set Theory. #15; Basic set theory's theorem { there exists an Aronsajn tree { Shanin's root system lemma (#2;2) #15; Descriptive set theory of set theory (Jech 12,13) { Mostowski's collapsing theorem { relativization and absolute formulas { re

  20. X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan

    SciTech Connect (OSTI)

    Tezcan, H., E-mail: habibe@gazi.edu.tr [Gazi University, Department of Chemistry, Faculty of Education (Turkey); Tokay, N. [Hacettepe University, Department of Chemistry, Faculty of Science (Turkey); Alpaslan, G. [Giresun University, Department of Medical Services and Techniques, Vocational School of Health Services (Turkey); Erdönmez, A. [Ondokuz May?s University, Department of Physics, Faculty of Science and Art (Turkey)

    2013-12-15T23:59:59.000Z

    The crystal structure of 1-(4-bromophenyl)-3,5-diphenylformazan was determined by X-ray single crystal diffraction technique. The crystals are orthorhombic, a = 23.0788(9), b = 7.9606(3), c = 18.6340(12) Å, Z = 8, sp. gr. Pbca, R{sub 1} = 0.074. The structure was also examined using the density-functional theory. Its structure stability, and frontier molecular orbital components were discussed and the results were compared with X-ray and spectral results. The maximum absorbtion peaks of the UV-vis spectrum of the compound have been calculated using the time-dependent density-functional theory. It was found a good agreement between the calculated and experimental maximum absorption wavelength.

  1. Report on International Collaboration Involving the FE Heater and HG-A Tests at Mont Terri

    SciTech Connect (OSTI)

    Houseworth, Jim; Rutqvist, Jonny; Asahina, Daisuke; Chen, Fei; Vilarrasa, Victor; Liu, Hui-Hai; Birkholzer, Jens

    2013-11-06T23:59:59.000Z

    Nuclear waste programs outside of the US have focused on different host rock types for geological disposal of high-level radioactive waste. Several countries, including France, Switzerland, Belgium, and Japan are exploring the possibility of waste disposal in shale and other clay-rich rock that fall within the general classification of argillaceous rock. This rock type is also of interest for the US program because the US has extensive sedimentary basins containing large deposits of argillaceous rock. LBNL, as part of the DOE-NE Used Fuel Disposition Campaign, is collaborating on some of the underground research laboratory (URL) activities at the Mont Terri URL near Saint-Ursanne, Switzerland. The Mont Terri project, which began in 1995, has developed a URL at a depth of about 300 m in a stiff clay formation called the Opalinus Clay. Our current collaboration efforts include two test modeling activities for the FE heater test and the HG-A leak-off test. This report documents results concerning our current modeling of these field tests. The overall objectives of these activities include an improved understanding of and advanced relevant modeling capabilities for EDZ evolution in clay repositories and the associated coupled processes, and to develop a technical basis for the maximum allowable temperature for a clay repository. The R&D activities documented in this report are part of the work package of natural system evaluation and tool development that directly supports the following Used Fuel Disposition Campaign (UFDC) objectives: ? Develop a fundamental understanding of disposal-system performance in a range of environments for potential wastes that could arise from future nuclear-fuel-cycle alternatives through theory, simulation, testing, and experimentation. ? Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel-cycle alternatives, evolving from generic models to more robust models of performance assessment. For the purpose of validating modeling capabilities for thermal-hydro-mechanical (THM) processes, we developed a suite of simulation models for the planned full-scale FE Experiment to be conducted in the Mont Terri URL, including a full three-dimensional model that will be used for direct comparison to experimental data once available. We performed for the first time a THM analysis involving the Barcelona Basic Model (BBM) in a full three-dimensional field setting for modeling the geomechanical behavior of the buffer material and its interaction with the argillaceous host rock. We have simulated a well defined benchmark that will be used for codeto- code verification against modeling results from other international modeling teams. The analysis highlights the complex coupled geomechanical behavior in the buffer and its interaction with the surrounding rock and the importance of a well characterized buffer material in terms of THM properties. A new geomechanical fracture-damage model, TOUGH-RBSN, was applied to investigate damage behavior in the ongoing HG-A test at Mont Terri URL. Two model modifications have been implemented so that the Rigid-Body-Spring-Network (RBSN) model can be used for analysis of fracturing around the HG-A microtunnel. These modifications are (1) a methodology to compute fracture generation under compressive stress conditions and (2) a method to represent anisotropic elastic and strength properties. The method for computing fracture generation under compressive load produces results that roughly follow trends expected for homogeneous and layered systems. Anisotropic properties for the bulk rock were represented in the RBSN model using layered heterogeneity and gave bulk material responses in line with expectations. These model improvements were implemented for an initial model of fracture damage at the HG-A test. While the HG-A test model results show some similarities with the test observations, differences between the model results and observations remain.

  2. FZ2MC: A Tool for Monte Carlo Transport Code Geometry Manipulation

    SciTech Connect (OSTI)

    Hackel, B M; Nielsen Jr., D E; Procassini, R J

    2009-02-25T23:59:59.000Z

    The process of creating and validating combinatorial geometry representations of complex systems for use in Monte Carlo transport simulations can be both time consuming and error prone. To simplify this process, a tool has been developed which employs extensions of the Form-Z commercial solid modeling tool. The resultant FZ2MC (Form-Z to Monte Carlo) tool permits users to create, modify and validate Monte Carlo geometry and material composition input data. Plugin modules that export this data to an input file, as well as parse data from existing input files, have been developed for several Monte Carlo codes. The FZ2MC tool is envisioned as a 'universal' tool for the manipulation of Monte Carlo geometry and material data. To this end, collaboration on the development of plug-in modules for additional Monte Carlo codes is desired.

  3. Properties of Reactive Oxygen Species by Quantum Monte Carlo

    E-Print Network [OSTI]

    Andrea Zen; Bernhardt L. Trout; Leonardo Guidoni

    2014-06-16T23:59:59.000Z

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science. Nevertheless, the electronic structure of such species is a challenge for ab-initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as $N^3-N^4$, where $N$ is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  4. Adaptively Learning an Importance Function Using Transport Constrained Monte Carlo

    SciTech Connect (OSTI)

    Booth, T.E.

    1998-06-22T23:59:59.000Z

    It is well known that a Monte Carlo estimate can be obtained with zero-variance if an exact importance function for the estimate is known. There are many ways that one might iteratively seek to obtain an ever more exact importance function. This paper describes a method that has obtained ever more exact importance functions that empirically produce an error that is dropping exponentially with computer time. The method described herein constrains the importance function to satisfy the (adjoint) Boltzmann transport equation. This constraint is provided by using the known form of the solution, usually referred to as the Case eigenfunction solution.

  5. Bounded limit for the Monte Carlo point-flux-estimator

    SciTech Connect (OSTI)

    Grimesey, R.A.

    1981-01-01T23:59:59.000Z

    In a Monte Carlo random walk the kernel K(R,E) is used as an expected value estimator at every collision for the collided flux phi/sub c/ r vector,E) at the detector point. A limiting value for the kernel is derived from a diffusion approximation for the probability current at a radius R/sub 1/ from the detector point. The variance of the collided flux at the detector point is thus bounded using this asymptotic form for K(R,E). The bounded point flux estimator is derived. (WHK)

  6. Monte Carlo beam capture and charge breeding simulation

    SciTech Connect (OSTI)

    Kim, J.S.; Liu, C.; Edgell, D.H.; Pardo, R. [FAR-TECH, Inc., 10350 Science Center Drive, San Diego, California 92121 (United States); FAR-TECH, Inc., 10350 Science Center Drive, San Diego, California 92121 (United States) and University of Rochester, Rochester, New York (United States); Argonne National Laboratory, Argonne, Illinois (United States)

    2006-03-15T23:59:59.000Z

    A full six-dimensional (6D) phase space Monte Carlo beam capture charge-breeding simulation code examines the beam capture processes of singly charged ion beams injected to an electron cyclotron resonance (ECR) charge breeder from entry to exit. The code traces injected beam ions in an ECR ion source (ECRIS) plasma including Coulomb collisions, ionization, and charge exchange. The background ECRIS plasma is modeled within the current frame work of the generalized ECR ion source model. A simple sample case of an oxygen background plasma with an injected Ar +1 ion beam produces lower charge breeding efficiencies than experimentally obtained. Possible reasons for discrepancies are discussed.

  7. Burnup calculation methodology in the serpent 2 Monte Carlo code

    SciTech Connect (OSTI)

    Leppaenen, J. [VTT Technical Research Centre of Finland, P.O.Box 1000, FI-02044 VTT (Finland); Isotalo, A. [Aalto Univ., Dept. of Applied Physics, P.O.Box 14100, FI-00076 AALTO (Finland)

    2012-07-01T23:59:59.000Z

    This paper presents two topics related to the burnup calculation capabilities in the Serpent 2 Monte Carlo code: advanced time-integration methods and improved memory management, accomplished by the use of different optimization modes. The development of the introduced methods is an important part of re-writing the Serpent source code, carried out for the purpose of extending the burnup calculation capabilities from 2D assembly-level calculations to large 3D reactor-scale problems. The progress is demonstrated by repeating a PWR test case, originally carried out in 2009 for the validation of the newly-implemented burnup calculation routines in Serpent 1. (authors)

  8. Monte Carlo Tools for charged Higgs boson production

    E-Print Network [OSTI]

    K. Kovarik

    2014-12-18T23:59:59.000Z

    In this short review we discuss two implementations of the charged Higgs boson production process in association with a top quark in Monte Carlo event generators at next-to-leading order in QCD. We introduce the MC@NLO and the POWHEG method of matching next-to-leading order matrix elements with parton showers and compare both methods analyzing the charged Higgs boson production process in association with a top quark. We shortly discuss the case of a light charged Higgs boson where the associated charged Higgs production interferes with the charged Higgs production via t tbar-production and subsequent decay of the top quark.

  9. Electron scattering in helium for Monte Carlo simulations

    SciTech Connect (OSTI)

    Khrabrov, Alexander V.; Kaganovich, Igor D. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States)

    2012-09-15T23:59:59.000Z

    An analytical approximation for differential cross-section of electron scattering on helium atoms is introduced. It is intended for Monte Carlo simulations, which, instead of angular distributions based on experimental data (or on first-principle calculations), usually rely on approximations that are accurate yet numerically efficient. The approximation is based on the screened-Coulomb differential cross-section with energy-dependent screening. For helium, a two-pole approximation of the screening parameter is found to be highly accurate over a wide range of energies.

  10. Quantitative Monte Carlo-based holmium-166 SPECT reconstruction

    SciTech Connect (OSTI)

    Elschot, Mattijs; Smits, Maarten L. J.; Nijsen, Johannes F. W.; Lam, Marnix G. E. H.; Zonnenberg, Bernard A.; Bosch, Maurice A. A. J. van den; Jong, Hugo W. A. M. de [Department of Radiology and Nuclear Medicine, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands); Viergever, Max A. [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)] [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)

    2013-11-15T23:59:59.000Z

    Purpose: Quantitative imaging of the radionuclide distribution is of increasing interest for microsphere radioembolization (RE) of liver malignancies, to aid treatment planning and dosimetry. For this purpose, holmium-166 ({sup 166}Ho) microspheres have been developed, which can be visualized with a gamma camera. The objective of this work is to develop and evaluate a new reconstruction method for quantitative {sup 166}Ho SPECT, including Monte Carlo-based modeling of photon contributions from the full energy spectrum.Methods: A fast Monte Carlo (MC) simulator was developed for simulation of {sup 166}Ho projection images and incorporated in a statistical reconstruction algorithm (SPECT-fMC). Photon scatter and attenuation for all photons sampled from the full {sup 166}Ho energy spectrum were modeled during reconstruction by Monte Carlo simulations. The energy- and distance-dependent collimator-detector response was modeled using precalculated convolution kernels. Phantom experiments were performed to quantitatively evaluate image contrast, image noise, count errors, and activity recovery coefficients (ARCs) of SPECT-fMC in comparison with those of an energy window-based method for correction of down-scattered high-energy photons (SPECT-DSW) and a previously presented hybrid method that combines MC simulation of photopeak scatter with energy window-based estimation of down-scattered high-energy contributions (SPECT-ppMC+DSW). Additionally, the impact of SPECT-fMC on whole-body recovered activities (A{sup est}) and estimated radiation absorbed doses was evaluated using clinical SPECT data of six {sup 166}Ho RE patients.Results: At the same noise level, SPECT-fMC images showed substantially higher contrast than SPECT-DSW and SPECT-ppMC+DSW in spheres ?17 mm in diameter. The count error was reduced from 29% (SPECT-DSW) and 25% (SPECT-ppMC+DSW) to 12% (SPECT-fMC). ARCs in five spherical volumes of 1.96–106.21 ml were improved from 32%–63% (SPECT-DSW) and 50%–80% (SPECT-ppMC+DSW) to 76%–103% (SPECT-fMC). Furthermore, SPECT-fMC recovered whole-body activities were most accurate (A{sup est}= 1.06 × A ? 5.90 MBq, R{sup 2}= 0.97) and SPECT-fMC tumor absorbed doses were significantly higher than with SPECT-DSW (p = 0.031) and SPECT-ppMC+DSW (p = 0.031).Conclusions: The quantitative accuracy of {sup 166}Ho SPECT is improved by Monte Carlo-based modeling of the image degrading factors. Consequently, the proposed reconstruction method enables accurate estimation of the radiation absorbed dose in clinical practice.

  11. Global neutrino parameter estimation using Markov Chain Monte Carlo

    E-Print Network [OSTI]

    Steen Hannestad

    2007-10-10T23:59:59.000Z

    We present a Markov Chain Monte Carlo global analysis of neutrino parameters using both cosmological and experimental data. Results are presented for the combination of all presently available data from oscillation experiments, cosmology, and neutrinoless double beta decay. In addition we explicitly study the interplay between cosmological, tritium decay and neutrinoless double beta decay data in determining the neutrino mass parameters. We furthermore discuss how the inference of non-neutrino cosmological parameters can benefit from future neutrino mass experiments such as the KATRIN tritium decay experiment or neutrinoless double beta decay experiments.

  12. Computational radiology and imaging with the MCNP Monte Carlo code

    SciTech Connect (OSTI)

    Estes, G.P.; Taylor, W.M.

    1995-05-01T23:59:59.000Z

    MCNP, a 3D coupled neutron/photon/electron Monte Carlo radiation transport code, is currently used in medical applications such as cancer radiation treatment planning, interpretation of diagnostic radiation images, and treatment beam optimization. This paper will discuss MCNP`s current uses and capabilities, as well as envisioned improvements that would further enhance MCNP role in computational medicine. It will be demonstrated that the methodology exists to simulate medical images (e.g. SPECT). Techniques will be discussed that would enable the construction of 3D computational geometry models of individual patients for use in patient-specific studies that would improve the quality of care for patients.

  13. Continuous-Estimator Representation for Monte Carlo Criticality Diagnostics

    SciTech Connect (OSTI)

    Kiedrowski, Brian C. [Los Alamos National Laboratory; Brown, Forrest B. [Los Alamos National Laboratory

    2012-06-18T23:59:59.000Z

    An alternate means of computing diagnostics for Monte Carlo criticality calculations is proposed. Overlapping spherical regions or estimators are placed covering the fissile material with a minimum center-to-center separation of the 'fission distance', which is defined herein, and a radius that is some multiple thereof. Fission neutron production is recorded based upon a weighted average of proximities to centers for all the spherical estimators. These scores are used to compute the Shannon entropy, and shown to reproduce the value, to within an additive constant, determined from a well-placed mesh by a user. The spherical estimators are also used to assess statistical coverage.

  14. South El Monte, California: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries Pvt LtdShawangunk, NewSingaporeSonix Japan IncInformation04316°,El Monte,

  15. El Monte, California: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand JumpConceptual Model,DOEHazel Crest, Illinois:Edinburgh UniversityMirage, Arizona: EnergyMonte,

  16. Mont Vernon, New Hampshire: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere I Geothermal Pwer Plant JumpMarysville,Missoula, Montana:Northeast Asia |New York:NewMonsey, NewMont Vernon,

  17. MOCABA: a general Monte Carlo-Bayes procedure for improved predictions of integral functions of nuclear data

    E-Print Network [OSTI]

    Axel Hoefer; Oliver Buss; Maik Hennebach; Michael Schmid; Dieter Porsch

    2014-11-12T23:59:59.000Z

    MOCABA is a combination of Monte Carlo sampling and Bayesian updating algorithms for the prediction of integral functions of nuclear data, such as reactor power distributions or neutron multiplication factors. Similarly to the established Generalized Linear Least Squares (GLLS) methodology, MOCABA offers the capability to utilize integral experimental data to reduce the prior uncertainty of integral observables. The MOCABA approach, however, does not involve any series expansions and, therefore, does not suffer from the breakdown of first-order perturbation theory for large nuclear data uncertainties. This is related to the fact that, in contrast to the GLLS method, the updating mechanism within MOCABA is applied directly to the integral observables without having to "adjust" any nuclear data. A central part of MOCABA is the nuclear data Monte Carlo program NUDUNA, which performs random sampling of nuclear data evaluations according to their covariance information and converts them into libraries for transport code systems like MCNP or SCALE. What is special about MOCABA is that it can be applied to any integral function of nuclear data, and any integral measurement can be taken into account to improve the prediction of an integral observable of interest. In this paper we present two example applications of the MOCABA framework: the prediction of the neutron multiplication factor of a water-moderated PWR fuel assembly based on 21 criticality safety benchmark experiments and the prediction of the power distribution within a toy model reactor containing 100 fuel assemblies.

  18. Scalar Field Theory with a Non-Standard Potential

    E-Print Network [OSTI]

    Sebastian Scheffler; Ralf Hofmann; Ion-Olimpiu Stamatescu

    2008-12-01T23:59:59.000Z

    We study the phase structure of a 4D complex scalar field theory with a potential V(Phi) = | Lambda^3 / Phi - Lambda Phi |^2 at zero and at finite temperature. The model is analyzed by mean field and Monte Carlo methods. At zero temperature the theory falls in the universality class of the 4D Ising model when varying Lambda. The situation is less clear-cut for variations w.r.t. Lambda at large temperatures and variations w.r.t. temperature at a given value of Lambda. We observe temperature independence of the mass of the first excitation.

  19. Four-quark energies in SU(2) lattice Monte Carlo using a tetrahedral geometry

    E-Print Network [OSTI]

    A. M. Green; J. Lukkarinen; P. Pennanen; C. Michael; S. Furui

    1994-12-05T23:59:59.000Z

    This contribution -- a continuation of earlier work -- reports on recent developments in the calculation and understanding of 4-quark energies generated using lattice Monte Carlo techniques.

  20. Mathematical niche theory Mathematical niche theory

    E-Print Network [OSTI]

    Meszéna, Géza

    Mathematical niche theory Mathematical niche theory G´eza Mesz´ena1 Gy¨orgy Barab´as2 KalleUniversity of Turku MMEE 2011, Groningen #12;Mathematical niche theory Outline 1 Introduction 2 Core theory 3 Ways of niche segragation 4 Controversies #12;Mathematical niche theory Introduction Why are there so

  1. On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures

    E-Print Network [OSTI]

    Biswajit Santra; Ji?í Klimeš; Alexandre Tkatchenko; Dario Alfè; Ben Slater; Angelos Michaelides; Roberto Car; Matthias Scheffler

    2014-08-14T23:59:59.000Z

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

  2. Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

    SciTech Connect (OSTI)

    Motamarri, P. [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Nowak, M.R. [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Leiter, K.; Knap, J. [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States)] [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States); Gavini, V., E-mail: vikramg@umich.edu [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)

    2013-11-15T23:59:59.000Z

    We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors.

  3. Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model

    E-Print Network [OSTI]

    M. Cristoforetti; T. Hell; B. Klein; W. Weise

    2010-02-11T23:59:59.000Z

    The Monte-Carlo method is applied to the Polyakov-loop extended Nambu--Jona-Lasinio (PNJL) model. This leads beyond the saddle-point approximation in a mean-field calculation and introduces fluctuations around the mean fields. We study the impact of fluctuations on the thermodynamics of the model, both in the case of pure gauge theory and including two quark flavors. In the two-flavor case, we calculate the second-order Taylor expansion coefficients of the thermodynamic grand canonical partition function with respect to the quark chemical potential and present a comparison with extrapolations from lattice QCD. We show that the introduction of fluctuations produces only small changes in the behavior of the order parameters for chiral symmetry restoration and the deconfinement transition. On the other hand, we find that fluctuations are necessary in order to reproduce lattice data for the flavor non-diagonal quark susceptibilities. Of particular importance are pion fields, the contribution of which is strictly zero in the saddle point approximation.

  4. Monte Carlo and Analytical Calculation of Lateral Deflection of Proton Beams in Homogeneous Targets

    SciTech Connect (OSTI)

    Pazianotto, Mauricio T.; Inocente, Guilherme F.; Silva, Danilo Anacleto A. d; Hormaza, Joel M. [Departamento de Fisica e Biofisica-Instituto de Biociencias, Universidade Estadual Paulista 'Julio de Mesquita Filho'-Botucatu-SP, Brasil and Distrito de Rubiao Junior s/no 18608-000 Botucatu, SP (Brazil)

    2010-05-21T23:59:59.000Z

    Proton radiation therapy is a precise form of radiation therapy, but the avoidance of damage to critical normal tissues and the prevention of geographical tumor misses require accurate knowledge of the dose delivered to the patient and the verification of his position demand a precise imaging technique. In proton therapy facilities, the X-ray Computed Tomography (xCT) is the preferred technique for the planning treatment of patients. This situation has been changing nowadays with the development of proton accelerators for health care and the increase in the number of treated patients. In fact, protons could be more efficient than xCT for this task. One essential difficulty in pCT image reconstruction systems came from the scattering of the protons inside the target due to the numerous small-angle deflections by nuclear Coulomb fields. The purpose of this study is the comparison of an analytical formulation for the determination of beam lateral deflection, based on Moliere's theory and Rutherford scattering with Monte Carlo calculations by SRIM 2008 and MCNPX codes.

  5. Generating relevant kinetic Monte Carlo catalogs using temperature accelerated dynamics with control over the accuracy

    SciTech Connect (OSTI)

    Chatterjee, Abhijit [Los Alamos National Laboratory; Voter, Arthur [Los Alamos National Laboratory

    2009-01-01T23:59:59.000Z

    We develop a variation of the temperature accelerated dynamics (TAD) method, called the p-TAD method, that efficiently generates an on-the-fly kinetic Monte Carlo (KMC) process catalog with control over the accuracy of the catalog. It is assumed that transition state theory is valid. The p-TAD method guarantees that processes relevant at the timescales of interest to the simulation are present in the catalog with a chosen confidence. A confidence measure associated with the process catalog is derived. The dynamics is then studied using the process catalog with the KMC method. Effective accuracy of a p-TAD calculation is derived when a KMC catalog is reused for conditions different from those the catalog was originally generated for. Different KMC catalog generation strategies that exploit the features of the p-TAD method and ensure higher accuracy and/or computational efficiency are presented. The accuracy and the computational requirements of the p-TAD method are assessed. Comparisons to the original TAD method are made. As an example, we study dynamics in sub-monolayer Ag/Cu(110) at the time scale of seconds using the p-TAD method. It is demonstrated that the p-TAD method overcomes several challenges plaguing the conventional KMC method.

  6. Monte Carlo model for electron degradation in methane

    E-Print Network [OSTI]

    Bhardwaj, Anil

    2015-01-01T23:59:59.000Z

    We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the model.model.Yield spectra, which provides information about the number of inelastic events that have taken place in each energy bin, is used to calculate the yield (or population) of various inelastic processes. The numerical yield spectra, obtained from the Monte Carlo simulations, is represented analytically, thus generating the Analytical Yield Spectra (AYS). AYS is employed to obtain the mean energy per ion pair and efficiencies of various inelastic processes.Mean energy per ion pair for neutral CH4 is found to be 26 (27.8) eV at 10 (0.1) keV. Efficiency calculation showed that ionization is the dominant process at energies >50 eV, for which more than 50% of the incident electron energy is used. Above 25 eV, dissociation has an efficiency of 27%. Below 10 eV, vibrational e...

  7. A Theory of Governance

    E-Print Network [OSTI]

    Bevir, Mark

    2013-01-01T23:59:59.000Z

    Management and Organization Theory: From Panopticon toand covering both organization theory and changing patternsTrust in Organizations: Frontiers of Theory and Research (

  8. Theory and Software

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Theory and Software Home People Science Highlights Publications Seminars & Meetings Opportunities Advisory Committee Theory and Software Group (X-ray Science Division) The Theory...

  9. Quantum Dots: Theory

    E-Print Network [OSTI]

    Vukmirovic, Nenad

    2010-01-01T23:59:59.000Z

    Petersilka, Density Functional Theory (Springer, New York,Quantum Dots: Theory Nenad Vukmirovi´ and Lin-Wang Wang cdensity functional theory; electronic structure; empirical

  10. Monte Carlo calculation of the collision density of superthermal produced H atoms in thermal H2 gas

    E-Print Network [OSTI]

    Panarese, A

    2011-01-01T23:59:59.000Z

    We propose a simple and reliable method to study the collision density of H atoms following their production by chemical mechanisms. The problem is relevant to PDR's, shocks, photospheres, atmospheric entry problems. We show that the thermalization of H atoms can be conveniently studied by a simple method and set the basis for further investigations. Besides our aims are also to review the theoretical basis, the limitation of simpler approaches and address the analogue problems in neutronics. The method adopted is Monte Carlo method including the thermal distri- bution of background molecules. The transport cross section is determined by the inversion of transport data. Plots of the collisions density of H atoms in H2 gas are calculated and discussed also in the context of simple theories. The application of the results to astrophysical problems is outlined.

  11. Smooth Field Theories and Homotopy Field Theories

    E-Print Network [OSTI]

    Wilder, Alan Cameron

    2011-01-01T23:59:59.000Z

    CHAPTER 3. FIELD THEORIES Definition 3.2.1. A smooth fielda ’top down’ definition of field theories. Taking as ourin the following. Definition A field theory is a symmetric

  12. Theory and Modeling of Weakly Bound/Physisorbed Materials for...

    Broader source: Energy.gov (indexed) [DOE]

    No. W-7405-Eng-48. Outline * Storage by physisorption: - CNT, fullerenes, carbon aerogels - Doping, Decorating, Charging * Accuracy of Methods: DFT, QMC and Quantum Chemistry...

  13. Package for the Interactive Analysis of Line Emission: MarkovChain and Monte Carlo Methods

    E-Print Network [OSTI]

    ­ ods in the Package for Interactive Analysis of Line Emis­ sion (PINTofALE), which is a collection to determine errors in spectral line parameters, and use Markov­Chain Monte Carlo meth­ ods to construct­ ated using a known DEM. Monte Carlo and MCMC meth­ ods have attained increasing popularity in a diverse

  14. On Filtering the Noise from the Random Parameters in Monte Carlo Rendering

    E-Print Network [OSTI]

    Sen, Pradeep

    On Filtering the Noise from the Random Parameters in Monte Carlo Rendering PRADEEP SEN and SOHEIL DARABI UNM Advanced Graphics Lab Monte Carlo (MC) rendering systems can produce spectacular images from a small number of input samples. To do this, we treat the rendering system as a black box

  15. Hybrid Probabilistic RoadMap -Monte Carlo Motion Planning for Closed Chain Systems with

    E-Print Network [OSTI]

    Han, Li

    Hybrid Probabilistic RoadMap - Monte Carlo Motion Planning for Closed Chain Systems with Spherical@clarku.edu Abstract-- In this paper we propose a hybrid Probabilistic RoadMap - Monte Carlo (PRM-MC) motion planner and connect a large number of robot configurations in order to build a roadmap that reflects the properties

  16. Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    variational energies. The accuracy of the new Monte Carlo energy is approximately equal to that of recentImproved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule Bin Carlo calculation of the nonrelativistic ground-state energy of the hydrogen molecule, without the use

  17. An Energy Localization Principle and its Application to Fast Kinetic Monte Carlo Simulation of Heteroepitaxial

    E-Print Network [OSTI]

    Schulze, Tim

    An Energy Localization Principle and its Application to Fast Kinetic Monte Carlo Simulation of Michigan, Ann Arbor, MI 48109-1109 Abstract Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations

  18. Tuning Green's Function Monte Carlo for Mira Steven C. Pieper, Physics Division, Argonne National Laboratory

    E-Print Network [OSTI]

    Kemner, Ken

    Tuning Green's Function Monte Carlo for Mira Steven C. Pieper, Physics Division, Argonne National Laboratory Partners in crime Ralph Butler (Middle Tennessee State) Joseph Carlson (Los Alamos) Stefano for comparisons of models to data · Quantum Monte Carlo has made much progress for A 12 · Nuclei go up to A=238

  19. A new quasi-Monte Carlo technique based on nonnegative least squares and

    E-Print Network [OSTI]

    De Marchi, Stefano

    A new quasi-Monte Carlo technique based on nonnegative least squares and approximate Fekete points Claudia Bittantea , Stefano De Marchia, , Alvise Sommarivaa aUniversity of Padova, Department of the quasi-Monte Carlo method. The method, simple in its formulation, be- comes computationally inefficient

  20. BAYESIAN INFERENCE FOR MODELS OF TRANSCRIPTIONAL REGULATION USING MARKOV CHAIN MONTE CARLO SAMPLING

    E-Print Network [OSTI]

    Opper, Manfred

    ]. In this contribution we present a Markov chain Monte Carlo (MCMC) sampler which infers the TF activity based on a modelBAYESIAN INFERENCE FOR MODELS OF TRANSCRIPTIONAL REGULATION USING MARKOV CHAIN MONTE CARLO SAMPLING]. Transcription of genes is controlled by proteins which can bind to particular base-sequences of DNA

  1. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    methods October 25, 2013 7 / 28 Application 3 In modelling groundwater flow in nuclear waste repositories: Introduction and Monte Carlo basics some model applications random number generation Monte Carlo estimation specified range Note: if we turn this into a full finite element analysis, then the computational cost

  2. Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data

    SciTech Connect (OSTI)

    Zourari, K.; Peppa, V.; Papagiannis, P., E-mail: ppapagi@phys.uoa.gr [Medical Physics Laboratory, Medical School, University of Athens, 75 Mikras Asias, 11527 Athens (Greece); Ballester, Facundo [Department of Atomic, Molecular and Nuclear Physics, University of Valencia, Burjassot 46100 (Spain)] [Department of Atomic, Molecular and Nuclear Physics, University of Valencia, Burjassot 46100 (Spain); Siebert, Frank-André [Clinic of Radiotherapy, University Hospital of Schleswig-Holstein, Campus Kiel 24105 (Germany)] [Clinic of Radiotherapy, University Hospital of Schleswig-Holstein, Campus Kiel 24105 (Germany)

    2014-04-15T23:59:59.000Z

    Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 20–1090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (20–1090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [“Diagnostic x-ray shielding design based on an empirical model of photon attenuation,” Health Phys. 44, 507–517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [“Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities,” Med. Phys. 34, 1398–1404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions: The data of this work allow for the accurate calculation of structural shielding thickness, taking into account the spectral variation with shield thickness, and broad beam conditions, in a realistic geometry. The simplicity of calculations also obviates the need for the use of crude transmission data estimates such as the half and tenth value layer indices. Although this study was primarily designed for brachytherapy, results might also be useful for radiology and nuclear medicine facility design, provided broad beam conditions apply.

  3. Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: An in Situ XAS and DFT Study

    SciTech Connect (OSTI)

    Friebel, Daniel; Viswanathan, Venkatasubramanian; Miller, Daniel James; Anniyev, Toyli; Ogasawara, Hirohito; Larsen, Ask Hjorth; O'Grady, Christopher P.; Norskov, Jens K.; Nilsson, Anders

    2012-05-31T23:59:59.000Z

    We have studied the effect of nanostructuring in Pt monolayer model electrocatalysts on a Rh(111) single-crystal substrate on the adsorption strength of chemisorbed species. In situ high energy resolution fluorescence detection X-ray absorption spectroscopy at the Pt L(3) edge reveals characteristic changes of the shape and intensity of the 'white-line' due to chemisorption of atomic hydrogen (H(ad)) at low potentials and oxygen-containing species (O/OH(ad)) at high potentials. On a uniform, two-dimensional Pt monolayer grown by Pt evaporation in ultrahigh vacuum, we observe a significant destabilization of both H(ad) and O/OH(ad) due to strain and ligand effects induced by the underlying Rh(111) substrate. When Pt is deposited via a wet-chemical route, by contrast, three-dimensional Pt islands are formed. In this case, strain and Rh ligand effects are balanced with higher local thickness of the Pt islands as well as higher defect density, shifting H and OH adsorption energies back toward pure Pt. Using density functional theory, we calculate O adsorption energies and corresponding local ORR activities for fcc 3-fold hollow sites with various local geometries that are present in the three-dimensional Pt islands.

  4. SKIRT: the design of a suite of input models for Monte Carlo radiative transfer simulations

    E-Print Network [OSTI]

    Baes, Maarten

    2015-01-01T23:59:59.000Z

    The Monte Carlo method is the most popular technique to perform radiative transfer simulations in a general 3D geometry. The algorithms behind and acceleration techniques for Monte Carlo radiative transfer are discussed extensively in the literature, and many different Monte Carlo codes are publicly available. On the contrary, the design of a suite of components that can be used for the distribution of sources and sinks in radiative transfer codes has received very little attention. The availability of such models, with different degrees of complexity, has many benefits. For example, they can serve as toy models to test new physical ingredients, or as parameterised models for inverse radiative transfer fitting. For 3D Monte Carlo codes, this requires algorithms to efficiently generate random positions from 3D density distributions. We describe the design of a flexible suite of components for the Monte Carlo radiative transfer code SKIRT. The design is based on a combination of basic building blocks (which can...

  5. Monte Carlo Simulation Tool Installation and Operation Guide

    SciTech Connect (OSTI)

    Aguayo Navarrete, Estanislao; Ankney, Austin S.; Berguson, Timothy J.; Kouzes, Richard T.; Orrell, John L.; Troy, Meredith D.; Wiseman, Clinton G.

    2013-09-02T23:59:59.000Z

    This document provides information on software and procedures for Monte Carlo simulations based on the Geant4 toolkit, the ROOT data analysis software and the CRY cosmic ray library. These tools have been chosen for its application to shield design and activation studies as part of the simulation task for the Majorana Collaboration. This document includes instructions for installation, operation and modification of the simulation code in a high cyber-security computing environment, such as the Pacific Northwest National Laboratory network. It is intended as a living document, and will be periodically updated. It is a starting point for information collection by an experimenter, and is not the definitive source. Users should consult with one of the authors for guidance on how to find the most current information for their needs.

  6. Atomistic Kinetic Monte Carlo Simulations of Polycrystalline Copper Electrodeposition

    E-Print Network [OSTI]

    Treeratanaphitak, Tanyakarn; Abukhdeir, Nasser Mohieddin

    2014-01-01T23:59:59.000Z

    A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been extended to model polycrystalline metal electrodeposition. The presented KMC-EAM method enables true three-dimensional atomistic simulations of electrodeposition over experimentally relevant timescales. Simulations using KMC-EAM are performed over a range of overpotentials to predict the effect on deposit texture evolution. Results show strong agreement with past experimental results both with respect to deposition rates on various copper surfaces and roughness-time power law behaviour. It is found that roughness scales with time $\\propto t^\\beta$ where $\\beta=0.62 \\pm 0.12$, which is in good agreement with past experimental results. Furthermore, the simulations provide insights into sub-surface deposit morphologies which are not directly accessible from experimental measurements.

  7. Peelle's pertinent puzzle using the Monte Carlo technique

    SciTech Connect (OSTI)

    Kawano, Toshihiko [Los Alamos National Laboratory; Talou, Patrick [Los Alamos National Laboratory; Burr, Thomas [Los Alamos National Laboratory; Pan, Feng [Los Alamos National Laboratory

    2009-01-01T23:59:59.000Z

    We try to understand the long-standing problem of the Peelle's Pertinent Puzzle (PPP) using the Monte Carlo technique. We allow the probability density functions to be any kind of form to assume the impact of distribution, and obtain the least-squares solution directly from numerical simulations. We found that the standard least squares method gives the correct answer if a weighting function is properly provided. Results from numerical simulations show that the correct answer of PPP is 1.1 {+-} 0.25 if the common error is multiplicative. The thought-provoking answer of 0.88 is also correct, if the common error is additive, and if the error is proportional to the measured values. The least squares method correctly gives us the most probable case, where the additive component has a negative value. Finally, the standard method fails for PPP due to a distorted (non Gaussian) joint distribution.

  8. The neutron instrument Monte Carlo library MCLIB: Recent developments

    SciTech Connect (OSTI)

    Seeger, P.A.; Daemen, L.L.; Hjelm, R.P. Jr.; Thelliez, T.G.

    1998-12-31T23:59:59.000Z

    A brief review is given of the developments since the ICANS-XIII meeting made in the neutron instrument design codes using the Monte Carlo library MCLIB. Much of the effort has been to assure that the library and the executing code MC{_}RUN connect efficiently with the World Wide Web application MC-WEB as part of the Los Alamos Neutron Instrument Simulation Package (NISP). Since one of the most important features of MCLIB is its open structure and capability to incorporate any possible neutron transport or scattering algorithm, this document describes the current procedure that would be used by an outside user to add a feature to MCLIB. Details of the calling sequence of the core subroutine OPERATE are discussed, and questions of style are considered and additional guidelines given. Suggestions for standardization are solicited, as well as code for new algorithms.

  9. Hybrid Monte Carlo simulation on the graphene hexagonal lattice

    E-Print Network [OSTI]

    Richard Brower; Claudio Rebbi; David Schaich

    2012-04-24T23:59:59.000Z

    One of the many remarkable properties of graphene is that in the low energy limit the dynamics of its electrons can be effectively described by the massless Dirac equation. This has prompted investigations of graphene based on the lattice simulation of a system of 2-dimensional fermions on a square staggered lattice. We demonstrate here how to construct the path integral for graphene working directly on the graphene hexagonal lattice. For the nearest neighbor tight binding model interacting with a long range Coulomb interaction between the electrons, this leads to the hybrid Monte Carlo algorithm with no sign problem. The only approximation is the discretization of the Euclidean time. So as we extrapolate to the time continuum limit, the exact tight binding solution maybe found numerically to arbitrary precession on a finite hexagonal lattice. The potential for this approach is tested on a single hexagonal cell.

  10. RMC - A Monte Carlo code for reactor physics analysis

    SciTech Connect (OSTI)

    Wang, K.; Li, Z.; She, D.; Liang, J.; Xu, Q.; Qiu, A.; Yu, J.; Sun, J.; Fan, X.; Yu, G. [Department of Engineering Physics, Tsinghua University, Liuqing Building, Beijing, 100084 (China)

    2013-07-01T23:59:59.000Z

    A new Monte Carlo neutron transport code RMC has been being developed by Department of Engineering Physics, Tsinghua University, Beijing as a tool for reactor physics analysis on high-performance computing platforms. To meet the requirements of reactor analysis, RMC now has such functions as criticality calculation, fixed-source calculation, burnup calculation and kinetics simulations. Some techniques for geometry treatment, new burnup algorithm, source convergence acceleration, massive tally and parallel calculation, and temperature dependent cross sections processing are researched and implemented in RMC to improve the efficiency. Validation results of criticality calculation, burnup calculation, source convergence acceleration, tallies performance and parallel performance shown in this paper prove the capabilities of RMC in dealing with reactor analysis problems with good performances. (authors)

  11. Monte Carlo reactor calculation with substantially reduced number of cycles

    SciTech Connect (OSTI)

    Lee, M. J.; Joo, H. G. [Seoul National Univ., 599 Gwanak-ro, Gwanak-gu, Seoul, 151-744 (Korea, Republic of); Lee, D. [Ulsan National Inst. of Science and Technology, UNIST-gil 50, Eonyang-eup, Ulju-gun, Ulsan, 689-798 (Korea, Republic of); Smith, K. [Massachusetts Inst. of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139-4307 (United States)

    2012-07-01T23:59:59.000Z

    A new Monte Carlo (MC) eigenvalue calculation scheme that substantially reduces the number of cycles is introduced with the aid of coarse mesh finite difference (CMFD) formulation. First, it is confirmed in terms of pin power errors that using extremely many particles resulting in short active cycles is beneficial even in the conventional MC scheme although wasted operations in inactive cycles cannot be reduced with more particles. A CMFD-assisted MC scheme is introduced as an effort to reduce the number of inactive cycles and the fast convergence behavior and reduced inter-cycle effect of the CMFD assisted MC calculation is investigated in detail. As a practical means of providing a good initial fission source distribution, an assembly based few-group condensation and homogenization scheme is introduced and it is shown that efficient MC eigenvalue calculations with fewer than 20 total cycles (including inactive cycles) are possible for large power reactor problems. (authors)

  12. Quality assurance for the ALICE Monte Carlo procedure

    E-Print Network [OSTI]

    M. Ajaz; Seforo Mohlalisi; Peter Hristov; Jean Pierre Revol

    2009-04-10T23:59:59.000Z

    We implement the already existing macro,$ALICE_ROOT/STEER /CheckESD.C that is ran after reconstruction to compute the physics efficiency, as a task that will run on proof framework like CAF. The task was implemented in a C++ class called AliAnalysisTaskCheckESD and it inherits from AliAnalysisTaskSE base class. The function of AliAnalysisTaskCheckESD is to compute the ratio of the number of reconstructed particles to the number of particle generated by the Monte Carlo generator.The class AliAnalysisTaskCheckESD was successfully implemented. It was used during the production for first physics and permitted to discover several problems (missing track in the MUON arm reconstruction, low efficiency in the PHOS detector etc.). The code is committed to the SVN repository and will become standard tool for quality assurance.

  13. Normality of Monte Carlo criticality eigenfunction decomposition coefficients

    SciTech Connect (OSTI)

    Toth, B. E.; Martin, W. R. [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, 2355 Bonisteel Boulevard, Ann Arbor, MI 48109 (United States); Griesheimer, D. P. [Bechtel Bettis, Inc., P.O. Box 79, West Mifflin, PA 15122 (United States)

    2013-07-01T23:59:59.000Z

    A proof is presented, which shows that after a single Monte Carlo (MC) neutron transport power method iteration without normalization, the coefficients of an eigenfunction decomposition of the fission source density are normally distributed when using analog or implicit capture MC. Using a Pearson correlation coefficient test, the proof is corroborated by results from a uniform slab reactor problem, and those results also suggest that the coefficients are normally distributed with normalization. The proof and numerical test results support the application of earlier work on the convergence of eigenfunctions under stochastic operators. Knowledge of the Gaussian shape of decomposition coefficients allows researchers to determine an appropriate level of confidence in the distribution of fission sites taken from a MC simulation. This knowledge of the shape of the probability distributions of decomposition coefficients encourages the creation of new predictive convergence diagnostics. (authors)

  14. Single temperature for Monte Carlo optimization on complex landscapes

    E-Print Network [OSTI]

    Tolkunov, Denis

    2012-01-01T23:59:59.000Z

    We propose a new strategy for Monte Carlo (MC) optimization on rugged multidimensional landscapes. The strategy is based on querying the statistical properties of the landscape in order to find the temperature at which the mean first passage time across the current region of the landscape is minimized. Thus, in contrast to other algorithms such as simulated annealing (SA), we explicitly match the temperature schedule to the statistics of landscape irregularities. In cases where this statistics is approximately the same over the entire landscape, or where non-local moves couple distant parts of the landscape, single-temperature MC will outperform any other MC algorithm with the same move set. We also find that in strongly anisotropic Coulomb spin glass and traveling salesman problems, the only relevant statistics (which we use to assign a single MC temperature) is that of irregularities in low-energy funnels. Our results may explain why protein folding in nature is efficient at room temperatures.

  15. Strain in the mesoscale kinetic Monte Carlo model for sintering

    E-Print Network [OSTI]

    Bjørk, R; Tikare, V; Olevsky, E; Pryds, N

    2014-01-01T23:59:59.000Z

    Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate densification by vacancy annihilation removes an isolated pore site at a grain boundary and collapses a column of sites extending from the vacancy to the surface of sintering compact, through the center of mass of the nearest grain. Using this algorithm, the existing published kMC models are shown to produce anisotropic strains for homogeneous powder compacts with aspect ratios different from unity. It is shown that the line direction biases shrinkage strains in proportion the compact dimension aspect ratios. A new algorithm that corrects this bias in strains is proposed; the direction for collapsing the column is determined by choosing a random sample face and subsequently a random point on that face as the end point for...

  16. Monte Carlo solution of a semi-discrete transport equation

    SciTech Connect (OSTI)

    Urbatsch, T.J.; Morel, J.E.; Gulick, J.C.

    1999-09-01T23:59:59.000Z

    The authors present the S{sub {infinity}} method, a hybrid neutron transport method in which Monte Carlo particles traverse discrete space. The goal of any deterministic/stochastic hybrid method is to couple selected characters from each of the methods in hopes of producing a better method. The S{sub {infinity}} method has the features of the lumped, linear-discontinuous (LLD) spatial discretization, yet it has no ray-effects because of the continuous angular variable. They derive the S{sub {infinity}} method for the solid-state, mono-energetic transport equation in one-dimensional slab geometry with isotropic scattering and an isotropic internal source. They demonstrate the viability of the S{sub {infinity}} method by comparing their results favorably to analytic and deterministic results.

  17. Quantum Monte Carlo study of inhomogeneous neutron matter

    E-Print Network [OSTI]

    Stefano Gandolfi

    2012-08-31T23:59:59.000Z

    We present an ab-initio study of neutron drops. We use Quantum Monte Carlo techniques to calculate the energy up to 54 neutrons in different external potentials, and we compare the results with Skyrme forces. We also calculate the rms radii and radial densities, and we find that a re-adjustment of the gradient term in Skyrme is needed in order to reproduce the properties of these systems given by the ab-initio calculation. By using the ab-initio results for neutron drops for close- and open-shell configurations, we suggest how to improve Skyrme forces when dealing with systems with large isospin-asymmetries like neutron-rich nuclei.

  18. Monte Carlo modeling of spallation targets containing uranium and americium

    E-Print Network [OSTI]

    Yury Malyshkin; Igor Pshenichnov; Igor Mishustin; Walter Greiner

    2014-05-02T23:59:59.000Z

    Neutron production and transport in spallation targets made of uranium and americium are studied with a Geant4-based code MCADS (Monte Carlo model for Accelerator Driven Systems). A good agreement of MCADS results with experimental data on neutron- and proton-induced reactions on $^{241}$Am and $^{243}$Am nuclei allows to use this model for simulations with extended Am targets. It was demonstrated that MCADS model can be used for calculating the values of critical mass for $^{233,235}$U, $^{237}$Np, $^{239}$Pu and $^{241}$Am. Several geometry options and material compositions (U, U+Am, Am, Am$_2$O$_3$) are considered for spallation targets to be used in Accelerator Driven Systems. All considered options operate as deep subcritical targets having neutron multiplication factor of $k \\sim 0.5$. It is found that more than 4 kg of Am can be burned in one spallation target during the first year of operation.

  19. Polarized light propagation in highly scattering turbid media with a distribution of the particle size: a Monte Carlo study

    E-Print Network [OSTI]

    Koh, Wonshill

    2013-02-22T23:59:59.000Z

    The light propagation in highly scattering turbid media composed of the particles with different size distribution is studied using a Monte Carlo simulation model implemented in Standard C. Monte Carlo method has been widely utilized to study...

  20. Monte Carlo simulation study of scanning Auger electron images

    SciTech Connect (OSTI)

    Li, Y. G.; Ding, Z. J. [Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Z. M. [Department of Astronomy and Applied Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2009-07-15T23:59:59.000Z

    Simulation of contrast formation in Auger electron imaging of surfaces is helpful for analyzing scanning Auger microscopy/microanalysis (SAM) images. In this work, we have extended our previous Monte Carlo model and the simulation method for calculation of scanning electron microscopy (SEM) images to SAM images of complex structures. The essentials of the simulation method are as follows. (1) We use a constructive solid geometry modeling for a sample geometry, which is complex in elemental distribution, as well as in topographical configuration and a ray-tracing technique in the calculation procedure of electron flight steps that across the different element zones. The combination of the basic objects filled with elements, alloys, or compounds enables the simulation to a variety of sample geometries. (2) Sampled Auger signal electrons with a characteristic energy are generated in the simulation following an inner-shell ionization event, whose description is based on the Castani's inner-shell ionization cross section. This paper discusses in detail the features of simulated SAM images and of line scans for structured samples, i.e., the objects embedded in a matrix, under various experimental conditions (object size, location depth, beam energy, and the incident angle). Several effects are predicted and explained, such as the contrast reversion for nanoparticles in sizes of 10-60 nm, the contrast enhancement for particles made of different elements and wholly embedded in a matrix, and the artifact contrast due to nearby objects containing different elements. The simulated SAM images are also compared with the simulated SEM images of secondary electrons and of backscattered electrons. The results indicate that the Monte Carlo simulation can play an important role in quantitative SAM mapping.

  1. Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets

    E-Print Network [OSTI]

    Ratcliff, Laura E; Mohr, Stephan; Deutsch, Thierry

    2015-01-01T23:59:59.000Z

    In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e. without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical p...

  2. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    SciTech Connect (OSTI)

    Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2014-08-21T23:59:59.000Z

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  3. Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

    E-Print Network [OSTI]

    Ghosh, Swarnava

    2014-01-01T23:59:59.000Z

    We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework suitable for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we develop a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In doing so, we make the calculation of the electronic ground-state and forces on the nuclei amenable to computations that altogether scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization, using which we demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration c...

  4. Thermally-assisted-occupation density functional theory with generalized-gradient approximations

    SciTech Connect (OSTI)

    Chai, Jeng-Da, E-mail: jdchai@phys.ntu.edu.tw [Department of Physics, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China)] [Department of Physics, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China)

    2014-05-14T23:59:59.000Z

    We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative to our previous TAO-LDA (i.e., the local density approximation to TAO-DFT), the resulting TAO-GGAs are significantly superior for a wide range of applications, such as thermochemistry, kinetics, and reaction energies. For noncovalent interactions, TAO-GGAs with empirical dispersion corrections are shown to yield excellent performance. Due to their computational efficiency for systems with strong static correlation effects, TAO-LDA and TAO-GGAs are applied to study the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, and symmetrized von Neumann entropy) of acenes with different number of linearly fused benzene rings (up to 100), which is very challenging for conventional electronic structure methods. The ground states of acenes are shown to be singlets for all the chain lengths studied here. With the increase of acene length, the singlet-triplet energy gaps, vertical ionization potentials, and fundamental gaps decrease monotonically, while the vertical electron affinities and symmetrized von Neumann entropy (i.e., a measure of polyradical character) increase monotonically.

  5. Fundamental measure theory for the electric double layer: implications for blue-energy harvesting and water desalination

    E-Print Network [OSTI]

    Andreas Härtel; Mathijs Janssen; Sela Samin; René van Roij

    2015-03-06T23:59:59.000Z

    Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for harvesting clean, renewable energy and for the energy efficient production of potable water, respectively. Both CAPMIX and CDI involve water-immersed porous carbon (supercapacitors) electrodes at voltages of the order of hundreds of millivolts, such that counter-ionic packing is important for the electric double layer (EDL) which forms near the surface of these porous materials. Thus, we propose a density functional theory (DFT) to model the EDL, where the White-Bear mark II fundamental measure theory functional is combined with a mean-field Coulombic and a mean spherical approximation-type correction to describe the interplay between dense packing and electrostatics, in good agreement with molecular dynamics simulations. We discuss the concentration-dependent potential rise due to changes in the chemical potential in capacitors in the context of an over-ideal theoretical description and its impact on energy harvesting and water desalination. Compared to less elaborate mean-field models our DFT calculations reveal a higher work output for blue-energy cycles and a higher energy demand for desalination cycles.

  6. Markov Chain Monte Carlo Stimulus Generation for Constrained Random Simulation

    E-Print Network [OSTI]

    Kitchen, Nathan

    2010-01-01T23:59:59.000Z

    DPLL is a SAT Modulo Theory (SMT) solver combining proposi-of integers (see [BSST09] for an overview of SMT). Applyingadvances of DPLL solvers, SMT algorithms enumerate variable

  7. Hydrogen activation, diffusion, and clustering on CeO{sub 2}(111): A DFT+U study

    SciTech Connect (OSTI)

    Fernández-Torre, Delia [Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid (Spain); Instituto de Estructura de la Materia, CSIC, C/ Serrano 121, E-28006 Madrid (Spain); Carrasco, Javier [CIC Energigune, Albert Einstein 48, 01510 Miñano, Álava (Spain); Instituto de Catálisis y Petroleoquímica, CSIC, C/ Marie Curie 2, E-28049 Madrid (Spain); Ganduglia-Pirovano, M. Verónica [Instituto de Catálisis y Petroleoquímica, CSIC, C/ Marie Curie 2, E-28049 Madrid (Spain); Pérez, Rubén, E-mail: ruben.perez@uam.es [Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid (Spain); Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, E-28049 Madrid (Spain)

    2014-07-07T23:59:59.000Z

    We present a comprehensive density functional theory+U study of the mechanisms underlying the dissociation of molecular hydrogen, and diffusion and clustering of the resulting atomic species on the CeO{sub 2}(111) surface. Contrary to a widely held view based solely on a previous theoretical prediction, our results show conclusively that H{sub 2} dissociation is an activated process with a large energy barrier ?1.0 eV that is not significantly affected by coverage or the presence of surface oxygen vacancies. The reaction proceeds through a local energy minimum – where the molecule is located close to one of the surface oxygen atoms and the H–H bond has been substantially weaken by the interaction with the substrate –, and a transition state where one H atom is attached to a surface O atom and the other H atom sits on-top of a Ce{sup 4+} ion. In addition, we have explored how several factors, including H coverage, the location of Ce{sup 3+} ions as well as the U value, may affect the chemisorption energy and the relative stability of isolated OH groups versus pair and trimer structures. The trimer stability at low H coverages and the larger upward relaxation of the surface O atoms within the OH groups are consistent with the assignment of the frequent experimental observation by non-contact atomic force and scanning tunneling microscopies of bright protrusions on three neighboring surface O atoms to a triple OH group. The diffusion path of isolated H atoms on the surface goes through the adsorption on-top of an oxygen in the third atomic layer with a large energy barrier of ?1.8 eV. Overall, the large energy barriers for both, molecular dissociation and atomic diffusion, are consistent with the high activity and selectivity found recently in the partial hydrogenation of acetylene catalyzed by ceria at high H{sub 2}/C{sub 2}H{sub 2} ratios.

  8. Equivalence Relations in Set Theory, Computation Theory and Complexity Theory

    E-Print Network [OSTI]

    Equivalence Relations in Set Theory, Computation Theory and Complexity Theory Denable Equivalence-preserving transformations Unitary equivalence of unitary operators Conformal equivalence of Riemann surfaces These are analytic (1 1 with parameters) equivalence relations on Polish spaces (think of the reals) #12;Equivalence

  9. Enhanced physics design with hexagonal repeated structure tools using Monte Carlo methods

    SciTech Connect (OSTI)

    Carter, L L; Lan, J S; Schwarz, R A

    1991-01-01T23:59:59.000Z

    This report discusses proposed new missions for the Fast Flux Test Facility (FFTF) reactor which involve the use of target assemblies containing local hydrogenous moderation within this otherwise fast reactor. Parametric physics design studies with Monte Carlo methods are routinely utilized to analyze the rapidly changing neutron spectrum. An extensive utilization of the hexagonal lattice within lattice capabilities of the Monte Carlo Neutron Photon (MCNP) continuous energy Monte Carlo computer code is applied here to solving such problems. Simpler examples that use the lattice capability to describe fuel pins within a brute force'' description of the hexagonal assemblies are also given.

  10. Monte Carlo solution for uncertainty propagation in particle transport with a stochastic Galerkin method

    SciTech Connect (OSTI)

    Franke, B. C. [Sandia National Laboratories, Albuquerque, NM 87185 (United States); Prinja, A. K. [Department of Chemical and Nuclear Engineering, University of New Mexico, Albuquerque, NM 87131 (United States)

    2013-07-01T23:59:59.000Z

    The stochastic Galerkin method (SGM) is an intrusive technique for propagating data uncertainty in physical models. The method reduces the random model to a system of coupled deterministic equations for the moments of stochastic spectral expansions of result quantities. We investigate solving these equations using the Monte Carlo technique. We compare the efficiency with brute-force Monte Carlo evaluation of uncertainty, the non-intrusive stochastic collocation method (SCM), and an intrusive Monte Carlo implementation of the stochastic collocation method. We also describe the stability limitations of our SGM implementation. (authors)

  11. Coupled Deterministic-Monte Carlo Transport for Radiation Portal Modeling

    SciTech Connect (OSTI)

    Smith, Leon E.; Miller, Erin A.; Wittman, Richard S.; Shaver, Mark W.

    2008-01-14T23:59:59.000Z

    Radiation portal monitors are being deployed, both domestically and internationally, to detect illicit movement of radiological materials concealed in cargo. Evaluation of the current and next generations of these radiation portal monitor (RPM) technologies is an ongoing process. 'Injection studies' that superimpose, computationally, the signature from threat materials onto empirical vehicle profiles collected at ports of entry, are often a component of the RPM evaluation process. However, measurement of realistic threat devices can be both expensive and time-consuming. Radiation transport methods that can predict the response of radiation detection sensors with high fidelity, and do so rapidly enough to allow the modeling of many different threat-source configurations, are a cornerstone of reliable evaluation results. Monte Carlo methods have been the primary tool of the detection community for these kinds of calculations, in no small part because they are particularly effective for calculating pulse-height spectra in gamma-ray spectrometers. However, computational times for problems with a high degree of scattering and absorption can be extremely long. Deterministic codes that discretize the transport in space, angle, and energy offer potential advantages in computational efficiency for these same kinds of problems, but the pulse-height calculations needed to predict gamma-ray spectrometer response are not readily accessible. These complementary strengths for radiation detection scenarios suggest that coupling Monte Carlo and deterministic methods could be beneficial in terms of computational efficiency. Pacific Northwest National Laboratory and its collaborators are developing a RAdiation Detection Scenario Analysis Toolbox (RADSAT) founded on this coupling approach. The deterministic core of RADSAT is Attila, a three-dimensional, tetrahedral-mesh code originally developed by Los Alamos National Laboratory, and since expanded and refined by Transpire, Inc. [1]. MCNP5 is used to calculate sensor pulse-height tallies. RADSAT methods, including adaptive, problem-specific energy-group creation, ray-effect mitigation strategies and the porting of deterministic angular flux to MCNP for individual particle creation are described in [2][3][4]. This paper discusses the application of RADSAT to the modeling of gamma-ray spectrometers in RPMs.

  12. Electrostatics on the sphere with applications to Monte Carlo simulations of two dimensional polar fluids

    E-Print Network [OSTI]

    Jean-Michel Caillol

    2015-01-22T23:59:59.000Z

    We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, \\textit{i.e.} in the space $\\mathcal{S}_{2}$, with applications to numerical simulations of two-dimensional polar fluids. In the first approach, point charges are associated with uniform neutralizing backgrounds to form neutral pseudo-charges, while, in the second, one instead considers bi-charges, \\textit{i.e.} dumbells of antipodal point charges of opposite signs. We establish the expressions of the electric potentials of pseudo- and bi-charges as isotropic solutions of the Laplace-Beltrami equation in $\\mathcal{S}_{2}$. A multipolar expansion of pseudo- and bi-charge potentials leads to the electric potentials of mono- and bi-multipoles respectively. These potentials constitute non-isotropic solutions of the Laplace-Beltrami equation the general solution of which in spherical coordinates is recast under a new appealing form. We then focus on the case of mono- and bi-dipoles and build the theory of dielectric media in $\\mathcal{S}_{2}$. We notably obtain the expression of the static dielectric constant of a uniform isotropic polar fluid living in $\\mathcal{S}_{2}$ in term of the polarization fluctuations of subdomains of $\\mathcal{S}_{2}$. We also derive the long range behavior of the equilibrium pair correlation function under the assumption that it is governed by macroscopic electrostatics. These theoretical developments find their application in Monte Carlo simulations of the $2D$ fluid of dipolar hard spheres. Some preliminary numerical experiments are discussed with a special emphasis on finite size effects, a careful study of the thermodynamic limit, and a check of the theoretical predictions for the asymptotic behavior of the pair correlation function.

  13. Monte Carlo Study of Strongly-Interacting Degenerate Fermions: a Model for Voltage-Biased Bilayer Graphene

    E-Print Network [OSTI]

    Wes Armour; Simon Hands; Costas Strouthos

    2013-02-07T23:59:59.000Z

    We formulate a model of N_f=4 flavors of relativistic fermion in 2+1d in the presence of a chemical potential mu coupled to two flavor doublets with opposite sign, akin to isopsin chemical potential in QCD. This is argued to be an effective theory for low energy electronic excitations in bilayer graphene, in which an applied voltage between the layers ensures equal populations of particles on one layer and holes on the other. The model is then reformulated on a spacetime lattice using staggered fermions, and in the absence of a sign problem, simulated using an orthodox hybrid Monte Carlo algorithm. With the coupling strength chosen to be close to a quantum critical point believed to exist for N_ftheory, while the conventional chiral condensate is strongly suppressed. The corresponding ground state is speculated to be a strongly-correlated degenerate fermion system, with a remnant Fermi surface distorted by a superfluid excitonic condensate. The model thus shows qualitatively different behaviour to any model with mu=/=0 previously studied by lattice simulation.

  14. Classical trajectory Monte Carlo model calculations for the antiproton-induced ionization of atomic hydrogen at low impact energy

    E-Print Network [OSTI]

    Sarkadi, L

    2015-01-01T23:59:59.000Z

    The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The results of the calculations are compared with the predictions of quantum mechanical descriptions: The semi-classical time-dependent close-coupling theory, the fully quantal, time-independent close-coupling theory, and the continuum-distorted-wave-eikonal-initial-state model. In the analysis particular emphasis was put on the role of the nucleus-nucleus (NN) interaction played in the ionization process. For low-energy electron ejection CTMC predicts a large NN interaction effect on FDCS, in agreement with the quantum mechanical descriptions. By examining individual particle trajectories it was found that the relative motion between the electron and the nuclei is coupled very weakly with that between the nuclei, consequently the two motions can be treated independently. A simple ...

  15. Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids

    SciTech Connect (OSTI)

    Marshall, Bennett D., E-mail: bennettd1980@gmail.com; Chapman, Walter G. [Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)] [Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)

    2013-12-07T23:59:59.000Z

    We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi-density formalism. We specifically consider the case of an associating hard sphere with two association sites and both pairwise and triplet contributions to the energy, such that the first bond in an associated cluster receives an energy ??{sup (1)} and each subsequent bond in the cluster receives an energy ??{sup (2)}. To test the theory we perform new Monte Carlo simulations for potentials of this type. Theory and simulation are found to be in excellent agreement. We show that decreasing the energetic benefit of hydrogen bonding can actually result in a decrease in internal energy in the fluid. We also predict that when ?{sup (1)} = 0 and ?{sup (2)} is nonzero there is a transition temperature where the system transitions from a fluid of monomers to a mixture of monomers and very long chains.

  16. Kinetic Theory for Binary Granular Mixtures at Low-Density

    E-Print Network [OSTI]

    Vicente Garzo

    2007-04-10T23:59:59.000Z

    Many features of granular media can be modelled as a fluid of hard spheres with {\\em inelastic} collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations. At low-density, a fundamental basis for the derivation of the hydrodynamic equations and explicit expressions for the transport coefficients appearing in them is provided by the Boltzmann kinetic theory conveniently modified to account for inelastic binary collisions. The goal of this chapter is to give an overview of the recent advances made for binary granular gases by using kinetic theory tools. Some of the results presented here cover aspects such as transport properties, energy nonequipartition, instabilities, segregation or mixing, non-Newtonian behavior, .... In addition, comparison of the analytical results with those obtained from Monte Carlo and molecular dynamics simulations is also carried out, showing the reliability of kinetic theory to describe granular flows even for strong dissipation.

  17. Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}] as model system

    SciTech Connect (OSTI)

    Ulian, Gianfranco; Valdrè, Giovanni, E-mail: giovanni.valdre@unibo.it [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna “Alma Mater Studiorum” Piazza di Porta San Donato 1, 40126 Bologna (Italy)] [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna “Alma Mater Studiorum” Piazza di Porta San Donato 1, 40126 Bologna (Italy); Tosoni, Sergio [Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona (Spain)] [Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona (Spain)

    2013-11-28T23:59:59.000Z

    The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.

  18. Composite Photon Theory Versus Elementary Photon Theory

    E-Print Network [OSTI]

    Walton A. Perkins

    2015-03-02T23:59:59.000Z

    The purpose of this paper is to show that the composite photon theory measures up well against the Standard Model's elementary photon theory. This is done by comparing the two theories area by area. Although the predictions of quantum electrodynamics are in excellent agreement with experiment (as in the anomalous magnetic moment of the electron), there are some problems, such as the difficulty in describing the electromagnetic field with the four-component vector potential because the photon has only two polarization states. In most areas the two theories give similar results, so it is impossible to rule out the composite photon theory. Pryce's arguments in 1938 against a composite photon theory are shown to be invalid or irrelevant. Recently, it has been realized that in the composite theory the antiphoton does not interact with matter because it is formed of a neutrino and an antineutrino with the wrong helicity. This leads to experimental tests that can determine which theory is correct.

  19. Monte Carlo Monte Carlo

    E-Print Network [OSTI]

    treatment of the ge- ometry, but successive versions added such features as cross-section libraries and green above. As the temperature of the plasma decreases, lattice-like peaks begin to form in the pair

  20. Monte Carlo Sampling of Negative-temperature Plasma States

    SciTech Connect (OSTI)

    John A. Krommes; Sharadini Rath

    2002-07-19T23:59:59.000Z

    A Monte Carlo procedure is used to generate N-particle configurations compatible with two-temperature canonical equilibria in two dimensions, with particular attention to nonlinear plasma gyrokinetics. An unusual feature of the problem is the importance of a nontrivial probability density function R0(PHI), the probability of realizing a set {Phi} of Fourier amplitudes associated with an ensemble of uniformly distributed, independent particles. This quantity arises because the equilibrium distribution is specified in terms of {Phi}, whereas the sampling procedure naturally produces particles states gamma; {Phi} and gamma are related via a gyrokinetic Poisson equation, highly nonlinear in its dependence on gamma. Expansion and asymptotic methods are used to calculate R0(PHI) analytically; excellent agreement is found between the large-N asymptotic result and a direct numerical calculation. The algorithm is tested by successfully generating a variety of states of both positive and negative temperature, including ones in which either the longest- or shortest-wavelength modes are excited to relatively very large amplitudes.

  1. Global variance reduction for Monte Carlo reactor physics calculations

    SciTech Connect (OSTI)

    Zhang, Q.; Abdel-Khalik, H. S. [Department of Nuclear Engineering, North Carolina State University, P.O. Box 7909, Raleigh, NC 27695-7909 (United States)

    2013-07-01T23:59:59.000Z

    Over the past few decades, hybrid Monte-Carlo-Deterministic (MC-DT) techniques have been mostly focusing on the development of techniques primarily with shielding applications in mind, i.e. problems featuring a limited number of responses. This paper focuses on the application of a new hybrid MC-DT technique: the SUBSPACE method, for reactor analysis calculation. The SUBSPACE method is designed to overcome the lack of efficiency that hampers the application of MC methods in routine analysis calculations on the assembly level where typically one needs to execute the flux solver in the order of 10{sup 3}-10{sup 5} times. It places high premium on attaining high computational efficiency for reactor analysis application by identifying and capitalizing on the existing correlations between responses of interest. This paper places particular emphasis on using the SUBSPACE method for preparing homogenized few-group cross section sets on the assembly level for subsequent use in full-core diffusion calculations. A BWR assembly model is employed to calculate homogenized few-group cross sections for different burn-up steps. It is found that using the SUBSPACE method significant speedup can be achieved over the state of the art FW-CADIS method. While the presented speed-up alone is not sufficient to render the MC method competitive with the DT method, we believe this work will become a major step on the way of leveraging the accuracy of MC calculations for assembly calculations. (authors)

  2. Monte Carlo simulations for generic granite repository studies

    SciTech Connect (OSTI)

    Chu, Shaoping [Los Alamos National Laboratory; Lee, Joon H [SNL; Wang, Yifeng [SNL

    2010-12-08T23:59:59.000Z

    In a collaborative study between Los Alamos National Laboratory (LANL) and Sandia National Laboratories (SNL) for the DOE-NE Office of Fuel Cycle Technologies Used Fuel Disposition (UFD) Campaign project, we have conducted preliminary system-level analyses to support the development of a long-term strategy for geologic disposal of high-level radioactive waste. A general modeling framework consisting of a near- and a far-field submodel for a granite GDSE was developed. A representative far-field transport model for a generic granite repository was merged with an integrated systems (GoldSim) near-field model. Integrated Monte Carlo model runs with the combined near- and farfield transport models were performed, and the parameter sensitivities were evaluated for the combined system. In addition, a sub-set of radionuclides that are potentially important to repository performance were identified and evaluated for a series of model runs. The analyses were conducted with different waste inventory scenarios. Analyses were also conducted for different repository radionuelide release scenarios. While the results to date are for a generic granite repository, the work establishes the method to be used in the future to provide guidance on the development of strategy for long-term disposal of high-level radioactive waste in a granite repository.

  3. Ensemble bayesian model averaging using markov chain Monte Carlo sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A [Los Alamos National Laboratory; Diks, Cees G H [NON LANL; Clark, Martyn P [NON LANL

    2008-01-01T23:59:59.000Z

    Bayesian model averaging (BMA) has recently been proposed as a statistical method to calibrate forecast ensembles from numerical weather models. Successful implementation of BMA however, requires accurate estimates of the weights and variances of the individual competing models in the ensemble. In their seminal paper (Raftery etal. Mon Weather Rev 133: 1155-1174, 2(05)) has recommended the Expectation-Maximization (EM) algorithm for BMA model training, even though global convergence of this algorithm cannot be guaranteed. In this paper, we compare the performance of the EM algorithm and the recently developed Differential Evolution Adaptive Metropolis (DREAM) Markov Chain Monte Carlo (MCMC) algorithm for estimating the BMA weights and variances. Simulation experiments using 48-hour ensemble data of surface temperature and multi-model stream-flow forecasts show that both methods produce similar results, and that their performance is unaffected by the length of the training data set. However, MCMC simulation with DREAM is capable of efficiently handling a wide variety of BMA predictive distributions, and provides useful information about the uncertainty associated with the estimated BMA weights and variances.

  4. Monte Carlo Simulations of Cosmic Rays Hadronic Interactions

    SciTech Connect (OSTI)

    Aguayo Navarrete, Estanislao; Orrell, John L.; Kouzes, Richard T.

    2011-04-01T23:59:59.000Z

    This document describes the construction and results of the MaCoR software tool, developed to model the hadronic interactions of cosmic rays with different geometries of materials. The ubiquity of cosmic radiation in the environment results in the activation of stable isotopes, referred to as cosmogenic activities. The objective is to use this application in conjunction with a model of the MAJORANA DEMONSTRATOR components, from extraction to deployment, to evaluate cosmogenic activation of such components before and after deployment. The cosmic ray showers include several types of particles with a wide range of energy (MeV to GeV). It is infeasible to compute an exact result with a deterministic algorithm for this problem; Monte Carlo simulations are a more suitable approach to model cosmic ray hadronic interactions. In order to validate the results generated by the application, a test comparing experimental muon flux measurements and those predicted by the application is presented. The experimental and simulated results have a deviation of 3%.

  5. A review of Monte Carlo simulations of polymers with PERM

    E-Print Network [OSTI]

    Hsiao-Ping Hsu; Peter Grassberger

    2011-07-06T23:59:59.000Z

    In this review, we describe applications of the pruned-enriched Rosenbluth method (PERM), a sequential Monte Carlo algorithm with resampling, to various problems in polymer physics. PERM produces samples according to any given prescribed weight distribution, by growing configurations step by step with controlled bias, and correcting "bad" configurations by "population control". The latter is implemented, in contrast to other population based algorithms like e.g. genetic algorithms, by depth-first recursion which avoids storing all members of the population at the same time in computer memory. The problems we discuss all concern single polymers (with one exception), but under various conditions: Homopolymers in good solvents and at the $\\Theta$ point, semi-stiff polymers, polymers in confining geometries, stretched polymers undergoing a forced globule-linear transition, star polymers, bottle brushes, lattice animals as a model for randomly branched polymers, DNA melting, and finally -- as the only system at low temperatures, lattice heteropolymers as simple models for protein folding. PERM is for some of these problems the method of choice, but it can also fail. We discuss how to recognize when a result is reliable, and we discuss also some types of bias that can be crucial in guiding the growth into the right directions.

  6. Hyperon Puzzle: Hints from Quantum Monte Carlo Calculations

    E-Print Network [OSTI]

    Diego Lonardoni; Alessandro Lovato; Stefano Gandolfi; Francesco Pederiva

    2015-02-27T23:59:59.000Z

    The onset of hyperons in the core of neutron stars and the consequent softening of the equation of state have been questioned for a long time. Controversial theoretical predictions and recent astrophysical observations of neutron stars are the grounds for the so-called hyperon puzzle. We calculate the equation of state and the neutron star mass-radius relation of an infinite systems of neutrons and $\\Lambda$ particles by using the auxiliary field diffusion Monte Carlo algorithm. We find that the three-body hyperon-nucleon interaction plays a fundamental role in the softening of the equation of state and for the consequent reduction of the predicted maximum mass. We have considered two different models of three-body force that successfully describe the binding energy of medium mass hypernuclei. Our results indicate that they give dramatically different results on the maximum mass of neutron stars, not necessarily incompatible with the recent observation of very massive neutron stars. We conclude that stronger constraints on the hyperon-neutron force are necessary in order to properly assess the role of hyperons in neutron stars.

  7. Monte Carlo simulations of lattice models for single polymer systems

    SciTech Connect (OSTI)

    Hsu, Hsiao-Ping, E-mail: hsu@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz (Germany)

    2014-10-28T23:59:59.000Z

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N?O(10{sup 4}). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and ?(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

  8. Appropriating Theory Bonnie Nardi

    E-Print Network [OSTI]

    Nardi, Bonnie

    Appropriating Theory Bonnie Nardi forthcoming in D. Sonnenwald, ed. Theory Development in Information: Reflecting on the Process. Austin in this volume concern the development of new theory. I want to take a slightly

  9. APR1400 LBLOCA uncertainty quantification by Monte Carlo method and comparison with Wilks' formula

    SciTech Connect (OSTI)

    Hwang, M.; Bae, S.; Chung, B. D. [Korea Atomic Energy Research Inst., 150 Dukjin-dong, Yuseong-gu, Daejeon (Korea, Republic of)

    2012-07-01T23:59:59.000Z

    An analysis of the uncertainty quantification for the PWR LBLOCA by the Monte Carlo calculation has been performed and compared with the tolerance level determined by Wilks' formula. The uncertainty range and distribution of each input parameter associated with the LBLOCA accident were determined by the PIRT results from the BEMUSE project. The Monte-Carlo method shows that the 95. percentile PCT value can be obtained reliably with a 95% confidence level using the Wilks' formula. The extra margin by the Wilks' formula over the true 95. percentile PCT by the Monte-Carlo method was rather large. Even using the 3 rd order formula, the calculated value using the Wilks' formula is nearly 100 K over the true value. It is shown that, with the ever increasing computational capability, the Monte-Carlo method is accessible for the nuclear power plant safety analysis within a realistic time frame. (authors)

  10. Adsorption characteristics of alkanes onto carbon nanotube bundles: Grand Canonical Monte Carlo simulation

    E-Print Network [OSTI]

    Maruyama, Shigeo

    Adsorption characteristics of alkanes onto carbon nanotube bundles: Grand Canonical Monte Carlo alkane adsorption and separation. Rather than remaining isolated however, nanotubes tend to bundle together, and the adsorption properties of such bundles and subsequent potential for practical alkane

  11. Annealing contour Monte Carlo algorithm for structure optimization in an off-lattice protein model

    E-Print Network [OSTI]

    Liang, Faming

    . For example, the HP model1 treats each amino acid as a point particle and restricts the model to fold of the energy landscape, so it is an excellent tool for Monte Carlo optimization. The ACMC algorithm is an accel

  12. Duo at Santa Fe's Monte del Sol Charter School takes top award...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    New Mexico Supercomputing Challenge Duo at Santa Fe's Monte del Sol Charter School takes top award in 25th New Mexico Supercomputing Challenge Meghan Hill and Katelynn James took...

  13. ATLAS Monte Carlo production Run-1 experience and readiness for Run-2 challenges

    E-Print Network [OSTI]

    Chapman, John Derek; The ATLAS collaboration; Garcia Navarro, Jose Enrique; Gwenlan, Claire; Mehlhase, Sascha; Tsulaia, Vakhtang; Vaniachine, Alexandre; Zhong, Jiahang; Pacheco Pages, Andres

    2015-01-01T23:59:59.000Z

    In this presentation we will review the ATLAS Monte Carlo production setup including the different production steps involved in full and fast detector simulation. A report on the Monte Carlo production campaigns during Run-I, Long Shutdown 1 (LS1) and status of the production for Run-2 will be presented. The presentation will include the details on various performance aspects. Important improvements in the workflow and software will be highlighted. Besides standard Monte Carlo production for data analyses at 7 and 8 TeV, the production accommodates for various specialised activities. These range from extended Monte Carlo validation, Geant4 validation, pileup simulation using zero bias data and production for various upgrade studies. The challenges of these activities will be discussed.

  14. Physics-based Predictive Time Propagation Method for Monte Carlo Coupled Depletion Simulations 

    E-Print Network [OSTI]

    Johns, Jesse Merlin

    2014-12-18T23:59:59.000Z

    Monte Carlo techniques for numerical simulation has humble beginnings during the Manhattan project. They were developed to rein in intractable problems of nuclear implosion hydrodynamics, thermonuclear reactions, and computing neutron fluxes and core...

  15. Efficient scene simulation for robust monte carlo localization using an RGB-D camera

    E-Print Network [OSTI]

    Fallon, Maurice Francis

    2013-05-14T23:59:59.000Z

    This paper presents Kinect Monte Carlo Localization (KMCL), a new method for localization in three dimensional indoor environments using RGB-D cameras, such as the Microsoft Kinect. The approach makes use of a low fidelity ...

  16. MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS

    E-Print Network [OSTI]

    MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS KATHLEEN CHAMPION of the nuclei in the images and their genealogies. Evan Tice '09 has already developed some code that aims

  17. Physics-based Predictive Time Propagation Method for Monte Carlo Coupled Depletion Simulations

    E-Print Network [OSTI]

    Johns, Jesse Merlin

    2014-12-18T23:59:59.000Z

    Monte Carlo techniques for numerical simulation has humble beginnings during the Manhattan project. They were developed to rein in intractable problems of nuclear implosion hydrodynamics, thermonuclear reactions, and computing neutron fluxes and core...

  18. Computational methods for efficient nuclear data management in Monte Carlo neutron transport simulations

    E-Print Network [OSTI]

    Walsh, Jonathan A. (Jonathan Alan)

    2014-01-01T23:59:59.000Z

    This thesis presents the development and analysis of computational methods for efficiently accessing and utilizing nuclear data in Monte Carlo neutron transport code simulations. Using the OpenMC code, profiling studies ...

  19. Improvements and applications of the Uniform Fission Site method in Monte Carlo

    E-Print Network [OSTI]

    Hunter, Jessica Lynn

    2014-01-01T23:59:59.000Z

    Monte Carlo methods for reactor analysis have been in development with the eventual goal of full-core analysis. To attain results with reasonable uncertainties, large computational resources are needed. Variance reduction ...

  20. Monte Carlo and thermal hydraulic coupling using low-order nonlinear diffusion acceleration

    E-Print Network [OSTI]

    Herman, Bryan R. (Bryan Robert)

    2014-01-01T23:59:59.000Z

    Monte Carlo (MC) methods for reactor analysis are most often employed as a benchmark tool for other transport and diffusion methods. In this work, we identify and resolve a few of the issues associated with using MC as a ...

  1. Fermion-dimer scattering using an impurity lattice Monte Carlo approach and the adiabatic projection method

    E-Print Network [OSTI]

    Serdar Elhatisari; Dean Lee

    2014-12-01T23:59:59.000Z

    We present lattice Monte Carlo calculations of fermion-dimer scattering in the limit of zero-range interactions using the adiabatic projection method. The adiabatic projection method uses a set of initial cluster states and Euclidean time projection to give a systematically improvable description of the low-lying scattering cluster states in a finite volume. We use L\\"uscher's finite-volume relations to determine the s-wave, p-wave, and d-wave phase shifts. For comparison, we also compute exact lattice results using Lanczos iteration and continuum results using the Skorniakov-Ter-Martirosian equation. For our Monte Carlo calculations we use a new lattice algorithm called impurity lattice Monte Carlo. This algorithm can be viewed as a hybrid technique which incorporates elements of both worldline and auxiliary-field Monte Carlo simulations.

  2. Feasibility and value of fully 3D Monte Carlo reconstruction in Single Photon Emission Computed Tomography

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Emission Computed Tomography (SPECT) images is degraded by physical effects, namely photon attenuation datasets are currently under investigation. Keywords : single photon emission computed tomography; Monte Emission Computed Tomography (SPECT), the qualitative and quantitative accuracy of images is degraded

  3. Protein folding and phylogenetic tree reconstruction using stochastic approximation Monte Carlo

    E-Print Network [OSTI]

    Cheon, Sooyoung

    2007-09-17T23:59:59.000Z

    folding problems. The numerical results indicate that it outperforms simulated annealing and conventional Monte Carlo algorithms as a stochastic optimization algorithm. We also propose one method for the use of secondary structures in protein folding...

  4. Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10

    E-Print Network [OSTI]

    Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group

    Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi "Ab

  5. On-the-fly Doppler broadening using multipole representation for Monte Carlo simulations on heterogeneous clusters

    E-Print Network [OSTI]

    Xu, Sheng, S.M. Massachusetts Institute of Technology

    2013-01-01T23:59:59.000Z

    In order to use Monte Carlo methods for reactor simulations beyond benchmark activities, the traditional way of preparing and using nuclear cross sections needs to be changed, since large datasets of cross sections at many ...

  6. Software Process Improvement 98, Monte Carlo, December 1998. 1 Development and Integration Issues about Software Engineering,

    E-Print Network [OSTI]

    Laporte, Claude Y.

    Software Process Improvement 98, Monte Carlo, December 1998. 1 Development and Integration Issues about Software Engineering, Systems Engineering and Project Management Processes Claude Y. Laporte software engineering, systems engineering, supporting processes and project management process over

  7. Semianalytic Monte Carlo calculation of reflected and transmitted radiance in a plane parallel atmosphere

    E-Print Network [OSTI]

    Moffitt, John Russell

    1972-01-01T23:59:59.000Z

    SEMIANALYTIC MONTE CARLO CALCULATION OF REFLECTED AND TRANSMITTED RADIANCE IN A PLANE PARALLEL ATMOSPHERE A Thesis by JOHN RUSSELL MOFFITT Submitted to the Graduate College of Texas A&M University in partial fulfillment of the requirement... for the degree of MASTER OF SCIENCE August 1972 Major Subject: Physics SEMIANALYTIC MONTE CARLO CALCULATION OF REFLECTED AND TRANSMITTED RADIANCE IN A PLANE PARALLEL ATMOSPHERE A Thesis by JOHN RUSSELL MOFFITT Approved as to style and content by: (Cha...

  8. Quantum Field Theory & Gravity

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Field Theory & Gravity Quantum Field Theory & Gravity Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664...

  9. BNL | CFN: Theory & Computation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Theory and Computation Contact: Mark Hybertsen Advances in theory, numerical algorithms and computational capabilities have enabled an unprecedented opportunity for fundamental...

  10. Dark Matter Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dark Matter Theory Dark Matter Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505)...

  11. PyMercury: Interactive Python for the Mercury Monte Carlo Particle Transport Code

    SciTech Connect (OSTI)

    Iandola, F N; O'Brien, M J; Procassini, R J

    2010-11-29T23:59:59.000Z

    Monte Carlo particle transport applications are often written in low-level languages (C/C++) for optimal performance on clusters and supercomputers. However, this development approach often sacrifices straightforward usability and testing in the interest of fast application performance. To improve usability, some high-performance computing applications employ mixed-language programming with high-level and low-level languages. In this study, we consider the benefits of incorporating an interactive Python interface into a Monte Carlo application. With PyMercury, a new Python extension to the Mercury general-purpose Monte Carlo particle transport code, we improve application usability without diminishing performance. In two case studies, we illustrate how PyMercury improves usability and simplifies testing and validation in a Monte Carlo application. In short, PyMercury demonstrates the value of interactive Python for Monte Carlo particle transport applications. In the future, we expect interactive Python to play an increasingly significant role in Monte Carlo usage and testing.

  12. Novel Hybrid Monte Carlo/Deterministic Technique for Shutdown Dose Rate Analyses of Fusion Energy Systems

    SciTech Connect (OSTI)

    Ibrahim, Ahmad M [ORNL] [ORNL; Peplow, Douglas E. [ORNL] [ORNL; Peterson, Joshua L [ORNL] [ORNL; Grove, Robert E [ORNL] [ORNL

    2013-01-01T23:59:59.000Z

    The rigorous 2-step (R2S) method uses three-dimensional Monte Carlo transport simulations to calculate the shutdown dose rate (SDDR) in fusion reactors. Accurate full-scale R2S calculations are impractical in fusion reactors because they require calculating space- and energy-dependent neutron fluxes everywhere inside the reactor. The use of global Monte Carlo variance reduction techniques was suggested for accelerating the neutron transport calculation of the R2S method. The prohibitive computational costs of these approaches, which increase with the problem size and amount of shielding materials, inhibit their use in the accurate full-scale neutronics analyses of fusion reactors. This paper describes a novel hybrid Monte Carlo/deterministic technique that uses the Consistent Adjoint Driven Importance Sampling (CADIS) methodology but focuses on multi-step shielding calculations. The Multi-Step CADIS (MS-CADIS) method speeds up the Monte Carlo neutron calculation of the R2S method using an importance function that represents the importance of the neutrons to the final SDDR. Using a simplified example, preliminarily results showed that the use of MS-CADIS enhanced the efficiency of the neutron Monte Carlo simulation of an SDDR calculation by a factor of 550 compared to standard global variance reduction techniques, and that the increase over analog Monte Carlo is higher than 10,000.

  13. String Field Theory

    E-Print Network [OSTI]

    Washington Taylor

    2006-06-28T23:59:59.000Z

    This elementary introduction to string field theory highlights the features and the limitations of this approach to quantum gravity as it is currently understood. String field theory is a formulation of string theory as a field theory in space-time with an infinite number of massive fields. Although existing constructions of string field theory require expanding around a fixed choice of space-time background, the theory is in principle background-independent, in the sense that different backgrounds can be realized as different field configurations in the theory. String field theory is the only string formalism developed so far which, in principle, has the potential to systematically address questions involving multiple asymptotically distinct string backgrounds. Thus, although it is not yet well defined as a quantum theory, string field theory may eventually be helpful for understanding questions related to cosmology in string theory.

  14. Effective-Range Dependence of Resonantly Interacting Fermions

    E-Print Network [OSTI]

    Michael McNeil Forbes; Stefano Gandolfi; Alexandros Gezerlis

    2012-11-15T23:59:59.000Z

    We extract the leading effective range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (FNQMC) calculations in a periodic box using a density functional theory (DFT), and show them to be universal by considering several two-body interactions. Furthermore, we find that the DFT is consistent with the best available unbiased QMC calculations, analytic results, and experimental measurements of the equation of state. We also discuss the asymptotic effective-range corrections for trapped systems and present the first QMC results with the correct asymptotic scaling.

  15. Utility of Monte Carlo Modelling for Holdup Measurements.

    SciTech Connect (OSTI)

    Belian, Anthony P.; Russo, P. A. (Phyllis A.); Weier, Dennis R. (Dennis Ray),

    2005-01-01T23:59:59.000Z

    Non-destructive assay (NDA) measurements performed to locate and quantify holdup in the Oak Ridge K25 enrichment cascade used neutron totals counting and low-resolution gamma-ray spectroscopy. This facility housed the gaseous diffusion process for enrichment of uranium, in the form of UF{sub 6} gas, from {approx} 20% to 93%. Inventory of {sup 235}U inventory in K-25 is all holdup. These buildings have been slated for decontaminatino and decommissioning. The NDA measurements establish the inventory quantities and will be used to assure criticality safety and meet criteria for waste analysis and transportation. The tendency to err on the side of conservatism for the sake of criticality safety in specifying total NDA uncertainty argues, in the interests of safety and costs, for obtaining the best possible value of uncertainty at the conservative confidence level for each item of process equipment. Variable deposit distribution is a complex systematic effect (i.e., determined by multiple independent variables) on the portable NDA results for very large and bulk converters that contributes greatly to total uncertainty for holdup in converters measured by gamma or neutron NDA methods. Because the magnitudes of complex systematic effects are difficult to estimate, computational tools are important for evaluating those that are large. Motivated by very large discrepancies between gamma and neutron measurements of high-mass converters with gamma results tending to dominate, the Monte Carlo code MCNP has been used to determine the systematic effects of deposit distribution on gamma and neutron results for {sup 235}U holdup mass in converters. This paper details the numerical methodology used to evaluate large systematic effects unique to each measurement type, validates the methodology by comparison with measurements, and discusses how modeling tools can supplement the calibration of instruments used for holdup measurements by providing realistic values at well-defined confidence levels for dominating systematic effects.

  16. Review of Monte Carlo simulations for backgrounds from radioactivity

    SciTech Connect (OSTI)

    Selvi, Marco [INFN - Sezione di Bologna (Italy)] [INFN - Sezione di Bologna (Italy)

    2013-08-08T23:59:59.000Z

    For all experiments dealing with the rare event searches (neutrino, dark matter, neutrino-less double-beta decay), the reduction of the radioactive background is one of the most important and difficult tasks. There are basically two types of background, electron recoils and nuclear recoils. The electron recoil background is mostly from the gamma rays through the radioactive decay. The nuclear recoil background is from neutrons from spontaneous fission, (?, n) reactions and muoninduced interactions (spallations, photo-nuclear and hadronic interaction). The external gammas and neutrons from the muons and laboratory environment, can be reduced by operating the detector at deep underground laboratories and by placing active or passive shield materials around the detector. The radioactivity of the detector materials also contributes to the background; in order to reduce it a careful screening campaign is mandatory to select highly radio-pure materials. In this review I present the status of current Monte Carlo simulations aimed to estimate and reproduce the background induced by gamma and neutron radioactivity of the materials and the shield of rare event search experiment. For the electromagnetic background a good level of agreement between the data and the MC simulation has been reached by the XENON100 and EDELWEISS experiments, using the GEANT4 toolkit. For the neutron background, a comparison between the yield of neutrons from spontaneous fission and (?, n) obtained with two dedicated softwares, SOURCES-4A and the one developed by Mei-Zhang-Hime, show a good overall agreement, with total yields within a factor 2 difference. The energy spectra from SOURCES-4A are in general smoother, while those from MZH presents sharp peaks. The neutron propagation through various materials has been studied with two MC codes, GEANT4 and MCNPX, showing a reasonably good agreement, inside 50% discrepancy.

  17. New density functional theory approaches for enabling prediction of chemical and physical properties of plutonium and other actinides.

    SciTech Connect (OSTI)

    Mattsson, Ann Elisabet

    2012-01-01T23:59:59.000Z

    Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia's capabilities to support engineering sciences. This capability is based on amending experimental data with information gained from computational investigations, in parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A prominent materials area where such computational investigations are hard to perform today because of limited accuracy is actinide and lanthanide materials. The Science of Extreme Environment Lab Directed Research and Development project described in this Report has had the aim to cure this accuracy problem. We have focused on the two major factors which would allow for accurate computational investigations of actinide and lanthanide materials: (1) The fully relativistic treatment needed for materials containing heavy atoms, and (2) the needed improved performance of DFT exchange-correlation functionals. We have implemented a fully relativistic treatment based on the Dirac Equation into the LANL code RSPt and we have shown that such a treatment is imperative when calculating properties of materials containing actinides and/or lanthanides. The present standard treatment that only includes some of the relativistic terms is not accurate enough and can even give misleading results. Compared to calculations previously considered state of the art, the Dirac treatment gives a substantial change in equilibrium volume predictions for materials with large spin-orbit coupling. For actinide and lanthanide materials, a Dirac treatment is thus a fundamental requirement in any computational investigation, including those for DFT-based EOS construction. For a full capability, a DFT functional capable of describing strongly correlated systems such as actinide materials need to be developed. Using the previously successful subsystem functional scheme developed by Mattsson et.al., we have created such a functional. In this functional the Harmonic Oscillator Gas is providing the necessary reference system for the strong correlation and localization occurring in actinides. Preliminary testing shows that the new Hao-Armiento-Mattsson (HAM) functional gives a trend towards improved results for the crystalline copper oxide test system we have chosen. This test system exhibits the same exchange-correlation physics as the actinide systems do, but without the relativistic effects, giving access to a pure testing ground for functionals. During the work important insights have been gained. An example is that currently available functionals, contrary to common belief, make large errors in so called hybridization regions where electrons from different ions interact and form new states. Together with the new understanding of functional issues, the Dirac implementation into the RSPt code will permit us to gain more fundamental understanding, both quantitatively and qualitatively, of materials of importance for Sandia and the rest of the Nuclear Weapons complex.

  18. Introduction Theory of CAMNS

    E-Print Network [OSTI]

    Zhang, Shuzhong

    Introduction Theory of CAMNS Practical realization of CAMNS Simulation results & Conclusions Blind Separation of Non-negative Sources using Convex Analysis: Theory and Methods Wing-Kin (Ken) Ma Dept Blind Separation of Non-negative Sources using Convex Analysis: Theory and #12;Introduction Theory

  19. Introduction Classical Field Theory

    E-Print Network [OSTI]

    Baer, Christian

    Introduction Classical Field Theory Locally Covariant Quantum Field Theory Renormalization Time evolution Conclusions and outlook Locality and Algebraic Structures in Field Theory Klaus Fredenhagen II¨utsch and Pedro Lauridsen Ribeiro) Klaus Fredenhagen Locality and Algebraic Structures in Field Theory #12

  20. Introduction to Information Theory

    E-Print Network [OSTI]

    Belohlavek, Radim

    Introduction to Information Theory and Its Applications Radim Belohl´avek Dept. Computer Science providing introduction to Information Theory. Radim Belohl´avek, Introduction to Information Theory and Its Applications 1 #12;Information Theory: What and Why · information: one of key terms in our society

  1. Automated NLO/NLL Monte Carlo programs for the LHC

    E-Print Network [OSTI]

    Czakon, Michael; Worek, Malgorzata

    2015-01-01T23:59:59.000Z

    The interpretation of experimental measurements at the LHC requires accurate theoretical predictions for exclusive observables, and in particular the summation of soft and collinear radiation to all orders in perturbation theory. We report on recent progress towards the automated calculation of multi-parton LHC cross sections at next-to-leading order in QCD, including the summation of next-to-leading logarithmic corrections through the combination with parton showers.

  2. Automated NLO/NLL Monte Carlo programs for the LHC

    E-Print Network [OSTI]

    Michael Czakon; Michael Krämer; Malgorzata Worek

    2015-02-12T23:59:59.000Z

    The interpretation of experimental measurements at the LHC requires accurate theoretical predictions for exclusive observables, and in particular the summation of soft and collinear radiation to all orders in perturbation theory. We report on recent progress towards the automated calculation of multi-parton LHC cross sections at next-to-leading order in QCD, including the summation of next-to-leading logarithmic corrections through the combination with parton showers.

  3. V.3K(1)-Local Homotopy Theory, Iwasawa Theory

    E-Print Network [OSTI]

    V.3K(1)-Local Homotopy Theory, Iwasawa Theory and Algebraic K-Theory Stephen A. Mitchell* 3.3 K(1)-local Homotopy Theory............................................................. 965 -Adic K-Theory ................................................................. 968 K(1)-Localization

  4. Density functional theory study of chemical sensing on surfaces of single-layer MoS{sub 2} and graphene

    SciTech Connect (OSTI)

    Mehmood, F.; Pachter, R., E-mail: ruth.pachter@us.af.mil [Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2014-04-28T23:59:59.000Z

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS{sub 2} and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO{sub 2} substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS{sub 2} as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity.

  5. Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

    SciTech Connect (OSTI)

    Soderlind, P; Wolfer, W

    2007-07-27T23:59:59.000Z

    Spin and orbital and electron correlations are known to be important when treating the high-temperature {delta} phase of plutonium within the framework of density-functional theory (DFT). One of the more successful attempts to model {delta}-Pu within this approach has included condensed-matter generalizations of Hund's three rules for atoms, i.e., spin polarization, orbital polarization, and spin-orbit coupling. Here they perform a quantitative analysis of these interactions relative rank for the bonding and electronic structure in {delta}-Pu within the DFT model. The result is somewhat surprising in that spin-orbit coupling and orbital polarization are far more important than spin polarization for a realistic description of {delta}-Pu. They show that these orbital correlations on their own, without any formation of magnetic spin moments, can account for the low atomic density of the {delta} phase with a reasonable equation-of-state. In addition, this unambiguously non-magnetic (NM) treatment produces a one-electron spectra with resonances close to the Fermi level consistent with experimental valence band photoemission spectra.

  6. The Structure of Hydrated Electron. Part 1. Magnetic Resonance of Internally Trapping Water Anions: A Density Functional Theory Study

    E-Print Network [OSTI]

    I. A. Shkrob

    2006-07-25T23:59:59.000Z

    Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM) spectroscopies. To this end, model water cluster anions (n=4-8 and n=20,24) that localize the electron internally are examined. It is shown that EPR parameters of such water anions (such as hyperfine coupling tensors of H/D nuclei in the water molecules) are defined mainly by the cavity size and the coordination number of the electron; the water molecules in the second solvation shell play a relatively minor role. An idealized model of hydrated electron (that is usually attributed to L. Kevan) in which six hydroxyl groups arranged in an octahedral pattern point towards the common center is shown to provide the closest match to the experimental parameters, such as isotropic and anisotropic hyperfine coupling constants for the protons (estimated from ESEEM), the second moment of the EPR spectra, and the radius of gyration. The salient feature of these DFT models is the significant transfer (10-20%) of spin density into the frontal O 2p orbitals of water molecules. Spin bond polarization involving these oxygen orbitals accounts for small, negative hyperfine coupling constants for protons in hydroxyl groups that form the electron-trapping cavity. In Part 2, these results are generalized for more realistic geometries of core anions obtained using a dynamic one-electron mixed qunatum/classical molecular dynamics model.

  7. Monte Carlo study of the depth-dependent fluence perturbation in parallel-plate ionization chambers in electron beams

    SciTech Connect (OSTI)

    Zink, K., E-mail: klemens.zink@kmub.thm.de [Institute of Medical Physics and Radiation Protection (IMPS), University of Applied Sciences Giessen, Giessen D-35390, Germany and Department of Radiotherapy and Radiooncology, University Medical Center Giessen-Marburg, Marburg D-35043 (Germany); Czarnecki, D.; Voigts-Rhetz, P. von [Institute of Medical Physics and Radiation Protection (IMPS), University of Applied Sciences Giessen, Giessen D-35390 (Germany); Looe, H. K. [Clinic for Radiation Therapy, Pius-Hospital, Oldenburg D-26129, Germany and WG Medical Radiation Physics, Carl von Ossietzky University, Oldenburg D-26129 (Germany); Harder, D. [Prof. em., Medical Physics and Biophysics, Georg August University, Göttingen D-37073 (Germany)

    2014-11-01T23:59:59.000Z

    Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known “inscattering effect,” whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the in–out balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the in–out balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time. The influences of both the collecting electrode radius and the width of the guard ring are reflecting the deep radial penetration of the electron transport processes into the gas-filled cavities and the need for appropriate corrections of the chamber reading. New values for these corrections have been established in two forms, one converting the indicated value into the absorbed dose to water in the front plane of the chamber, the other converting it into the absorbed dose to water at the depth of the effective point of measurement of the chamber. In the Appendix, the in–out imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The in–out electron transport imbalance at the lateral boundaries of parallel-plate chambers in electron beams has been studied with Monte Carlo simulation over a range of depth in water, and new correction factors, covering all depths and implementing the effective point of measurement concept, have been developed.

  8. Final Report: 06-LW-013, Nuclear Physics the Monte Carlo Way

    SciTech Connect (OSTI)

    Ormand, W E

    2009-03-01T23:59:59.000Z

    This is document reports the progress and accomplishments achieved in 2006-2007 with LDRD funding under the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. The project was a theoretical study to explore a novel approach to dealing with a persistent problem in Monte Carlo approaches to quantum many-body systems. The goal was to implement a solution to the notorious 'sign-problem', which if successful, would permit, for the first time, exact solutions to quantum many-body systems that cannot be addressed with other methods. In this document, we outline the progress and accomplishments achieved during FY2006-2007 with LDRD funding in the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. This project was funded under the Lab Wide LDRD competition at Lawrence Livermore National Laboratory. The primary objective of this project was to test the feasibility of implementing a novel approach to solving the generic quantum many-body problem, which is one of the most important problems being addressed in theoretical physics today. Instead of traditional methods based matrix diagonalization, this proposal focused a Monte Carlo method. The principal difficulty with Monte Carlo methods, is the so-called 'sign problem'. The sign problem, which will discussed in some detail later, is endemic to Monte Carlo approaches to the quantum many-body problem, and is the principal reason that they have not been completely successful in the past. Here, we outline our research in the 'shifted-contour method' applied the Auxiliary Field Monte Carlo (AFMC) method.

  9. A Fano cavity test for Monte Carlo proton transport algorithms

    SciTech Connect (OSTI)

    Sterpin, Edmond, E-mail: esterpin@yahoo.fr [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels (Belgium); Sorriaux, Jefferson; Souris, Kevin [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Université catholique de Louvain, ICTEAM institute, Chemin du cyclotron 6, 1348 Louvain-la-Neuve (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Université catholique de Louvain, ICTEAM institute, Chemin du cyclotron 6, 1348 Louvain-la-Neuve (Belgium); Vynckier, Stefaan [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Département de Radiothérapie, Cliniques Universitaires Saint-Luc, Avenue Hippocrate 54, 1200 Brussels (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Département de Radiothérapie, Cliniques Universitaires Saint-Luc, Avenue Hippocrate 54, 1200 Brussels (Belgium); Bouchard, Hugo [Département de radio-oncologie, Centre hospitalier de l’Université de Montréal (CHUM), 1560 Sherbrooke est, Montréal, Québec H2L 4M1 (Canada)] [Département de radio-oncologie, Centre hospitalier de l’Université de Montréal (CHUM), 1560 Sherbrooke est, Montréal, Québec H2L 4M1 (Canada)

    2014-01-15T23:59:59.000Z

    Purpose: In the scope of reference dosimetry of radiotherapy beams, Monte Carlo (MC) simulations are widely used to compute ionization chamber dose response accurately. Uncertainties related to the transport algorithm can be verified performing self-consistency tests, i.e., the so-called “Fano cavity test.” The Fano cavity test is based on the Fano theorem, which states that under charged particle equilibrium conditions, the charged particle fluence is independent of the mass density of the media as long as the cross-sections are uniform. Such tests have not been performed yet for MC codes simulating proton transport. The objectives of this study are to design a new Fano cavity test for proton MC and to implement the methodology in two MC codes: Geant4 and PENELOPE extended to protons (PENH). Methods: The new Fano test is designed to evaluate the accuracy of proton transport. Virtual particles with an energy ofE{sub 0} and a mass macroscopic cross section of (?)/(?) are transported, having the ability to generate protons with kinetic energy E{sub 0} and to be restored after each interaction, thus providing proton equilibrium. To perform the test, the authors use a simplified simulation model and rigorously demonstrate that the computed cavity dose per incident fluence must equal (?E{sub 0})/(?) , as expected in classic Fano tests. The implementation of the test is performed in Geant4 and PENH. The geometry used for testing is a 10 × 10 cm{sup 2} parallel virtual field and a cavity (2 × 2 × 0.2 cm{sup 3} size) in a water phantom with dimensions large enough to ensure proton equilibrium. Results: For conservative user-defined simulation parameters (leading to small step sizes), both Geant4 and PENH pass the Fano cavity test within 0.1%. However, differences of 0.6% and 0.7% were observed for PENH and Geant4, respectively, using larger step sizes. For PENH, the difference is attributed to the random-hinge method that introduces an artificial energy straggling if step size is not small enough. Conclusions: Using conservative user-defined simulation parameters, both PENH and Geant4 pass the Fano cavity test for proton transport. Our methodology is applicable to any kind of charged particle, provided that the considered MC code is able to track the charged particle considered.

  10. Mthodes de Monte Carlo et processus stochastiques Pierre Del Moral -Stefano De Marco -Massimiliano Gubinelli -Benjamin Jourdain

    E-Print Network [OSTI]

    Del Moral , Pierre

    Méthodes de Monte Carlo et processus stochastiques Pierre Del Moral - Stefano De Marco Monte Carlo et processus stochastiques: du linéaire au non linéaire (E. Gobet). On considère un système Méthodes de Monte Carlo et processus stochastiques: du linéaire au non linéaire (E. Gobet). On considère

  11. Mthodes de Monte Carlo et processus stochastiques Pierre Del Moral -Stefano De Marco -Massimiliano Gubinelli -Benjamin Jourdain

    E-Print Network [OSTI]

    Del Moral , Pierre

    Méthodes de Monte Carlo et processus stochastiques Pierre Del Moral - Stefano De Marco de refaire l'une des expériences de simulation de Monte Carlo les plus anciennes, proposée en 1733 aiguille touche le bord d'une latte. 1. Méthode de Monte Carlo : Vérifier numériquement que la probabilité

  12. Fission matrix-based Monte Carlo criticality analysis of fuel storage pools

    SciTech Connect (OSTI)

    Farlotti, M. [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Ecole Polytechnique, Palaiseau, F 91128 (France); Larsen, E. W. [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)

    2013-07-01T23:59:59.000Z

    Standard Monte Carlo transport procedures experience difficulties in solving criticality problems in fuel storage pools. Because of the strong neutron absorption between fuel assemblies, source convergence can be very slow, leading to incorrect estimates of the eigenvalue and the eigenfunction. This study examines an alternative fission matrix-based Monte Carlo transport method that takes advantage of the geometry of a storage pool to overcome this difficulty. The method uses Monte Carlo transport to build (essentially) a fission matrix, which is then used to calculate the criticality and the critical flux. This method was tested using a test code on a simple problem containing 8 assemblies in a square pool. The standard Monte Carlo method gave the expected eigenfunction in 5 cases out of 10, while the fission matrix method gave the expected eigenfunction in all 10 cases. In addition, the fission matrix method provides an estimate of the error in the eigenvalue and the eigenfunction, and it allows the user to control this error by running an adequate number of cycles. Because of these advantages, the fission matrix method yields a higher confidence in the results than standard Monte Carlo. We also discuss potential improvements of the method, including the potential for variance reduction techniques. (authors)

  13. Lee-Yang Zeroes and Logarithmic Corrections in the $?^4_4$ Theory

    E-Print Network [OSTI]

    R. Kenna; C. B. Lang

    1992-10-13T23:59:59.000Z

    The leading mean-field critical behaviour of $\\phi^4_4$-theory is modified by multiplicative logarithmic corrections. We analyse these corrections both analytically and numerically. In particular we present a finite-size scaling theory for the Lee-Yang zeroes and temperature zeroes, both of which exhibit logarithmic corrections. On lattices from size $8^4$ to $24^4$, Monte-Carlo cluster methods and multi-histogram techniques are used to determine the partition function zeroes closest to the critical point. Finite-size scaling behaviour is verified and the logarithmic corrections are found to be in good agreement with our analytical predictions.

  14. Revised methods for few-group cross sections generation in the Serpent Monte Carlo code

    SciTech Connect (OSTI)

    Fridman, E. [Reactor Safety Div., Helmholz-Zentrum Dresden-Rossendorf, POB 51 01 19, Dresden, 01314 (Germany); Leppaenen, J. [VTT Technical Research Centre of Finland, POB 1000, FI-02044 VTT (Finland)

    2012-07-01T23:59:59.000Z

    This paper presents new calculation methods, recently implemented in the Serpent Monte Carlo code, and related to the production of homogenized few-group constants for deterministic 3D core analysis. The new methods fall under three topics: 1) Improved treatment of neutron-multiplying scattering reactions, 2) Group constant generation in reflectors and other non-fissile regions and 3) Homogenization in leakage-corrected criticality spectrum. The methodology is demonstrated by a numerical example, comparing a deterministic nodal diffusion calculation using Serpent-generated cross sections to a reference full-core Monte Carlo simulation. It is concluded that the new methodology improves the results of the deterministic calculation, and paves the way for Monte Carlo based group constant generation. (authors)

  15. A Proposal for a Standard Interface Between Monte Carlo Tools And One-Loop Programs

    SciTech Connect (OSTI)

    Binoth, T.; /Edinburgh U.; Boudjema, F.; /Annecy, LAPP; Dissertori, G.; Lazopoulos, A.; /Zurich, ETH; Denner, A.; /PSI, Villigen; Dittmaier, S.; /Freiburg U.; Frederix, R.; Greiner, N.; Hoeche, Stefan; /Zurich U.; Giele, W.; Skands, P.; Winter, J.; /Fermilab; Gleisberg, T.; /SLAC; Archibald, J.; Heinrich, G.; Krauss, F.; Maitre, D.; /Durham U., IPPP; Huber, M.; /Munich, Max Planck Inst.; Huston, J.; /Michigan State U.; Kauer, N.; /Royal Holloway, U. of London; Maltoni, F.; /Louvain U., CP3 /Milan Bicocca U. /INFN, Turin /Turin U. /Granada U., Theor. Phys. Astrophys. /CERN /NIKHEF, Amsterdam /Heidelberg U. /Oxford U., Theor. Phys.

    2011-11-11T23:59:59.000Z

    Many highly developed Monte Carlo tools for the evaluation of cross sections based on tree matrix elements exist and are used by experimental collaborations in high energy physics. As the evaluation of one-loop matrix elements has recently been undergoing enormous progress, the combination of one-loop matrix elements with existing Monte Carlo tools is on the horizon. This would lead to phenomenological predictions at the next-to-leading order level. This note summarises the discussion of the next-to-leading order multi-leg (NLM) working group on this issue which has been taking place during the workshop on Physics at TeV Colliders at Les Houches, France, in June 2009. The result is a proposal for a standard interface between Monte Carlo tools and one-loop matrix element programs.

  16. Full 3D visualization tool-kit for Monte Carlo and deterministic transport codes

    SciTech Connect (OSTI)

    Frambati, S.; Frignani, M. [Ansaldo Nucleare S.p.A., Corso F.M. Perrone 25, 1616 Genova (Italy)

    2012-07-01T23:59:59.000Z

    We propose a package of tools capable of translating the geometric inputs and outputs of many Monte Carlo and deterministic radiation transport codes into open source file formats. These tools are aimed at bridging the gap between trusted, widely-used radiation analysis codes and very powerful, more recent and commonly used visualization software, thus supporting the design process and helping with shielding optimization. Three main lines of development were followed: mesh-based analysis of Monte Carlo codes, mesh-based analysis of deterministic codes and Monte Carlo surface meshing. The developed kit is considered a powerful and cost-effective tool in the computer-aided design for radiation transport code users of the nuclear world, and in particular in the fields of core design and radiation analysis. (authors)

  17. Data decomposition of Monte Carlo particle transport simulations via tally servers

    SciTech Connect (OSTI)

    Romano, Paul K., E-mail: paul.k.romano@gmail.com [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Siegel, Andrew R., E-mail: siegala@mcs.anl.gov [Argonne National Laboratory, Theory and Computing Sciences, 9700 S Cass Ave., Argonne, IL 60439 (United States); Forget, Benoit, E-mail: bforget@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)] [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Smith, Kord, E-mail: kord@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)] [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)

    2013-11-01T23:59:59.000Z

    An algorithm for decomposing large tally data in Monte Carlo particle transport simulations is developed, analyzed, and implemented in a continuous-energy Monte Carlo code, OpenMC. The algorithm is based on a non-overlapping decomposition of compute nodes into tracking processors and tally servers. The former are used to simulate the movement of particles through the domain while the latter continuously receive and update tally data. A performance model for this approach is developed, suggesting that, for a range of parameters relevant to LWR analysis, the tally server algorithm should perform with minimal overhead on contemporary supercomputers. An implementation of the algorithm in OpenMC is then tested on the Intrepid and Titan supercomputers, supporting the key predictions of the model over a wide range of parameters. We thus conclude that the tally server algorithm is a successful approach to circumventing classical on-node memory constraints en route to unprecedentedly detailed Monte Carlo reactor simulations.

  18. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, William P. (Tracy, CA); Hartmann-Siantar, Christine L. (San Ramon, CA); Rathkopf, James A. (Livermore, CA)

    1999-01-01T23:59:59.000Z

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media.

  19. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, W.P.; Hartmann-Siantar, C.L.; Rathkopf, J.A.

    1999-02-09T23:59:59.000Z

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media. 57 figs.

  20. Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.

    SciTech Connect (OSTI)

    Garcia Cardona, Cristina (San Diego State University); Webb, Edmund Blackburn, III; Wagner, Gregory John; Tikare, Veena; Holm, Elizabeth Ann; Plimpton, Steven James; Thompson, Aidan Patrick; Slepoy, Alexander (U. S. Department of Energy, NNSA); Zhou, Xiao Wang; Battaile, Corbett Chandler; Chandross, Michael Evan

    2009-10-01T23:59:59.000Z

    The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.

  1. Nonextensive lattice gauge theories: algorithms and methods

    E-Print Network [OSTI]

    Rafael B. Frigori

    2014-04-26T23:59:59.000Z

    High-energy phenomena presenting strong dynamical correlations, long-range interactions and microscopic memory effects are well described by nonextensive versions of the canonical Boltzmann-Gibbs statistical mechanics. After a brief theoretical review, we introduce a class of generalized heat-bath algorithms that enable Monte Carlo lattice simulations of gauge fields on the nonextensive statistical ensemble of Tsallis. The algorithmic performance is evaluated as a function of the Tsallis parameter q in equilibrium and nonequilibrium setups. Then, we revisit short-time dynamic techniques, which in contrast to usual simulations in equilibrium present negligible finite-size effects and no critical slowing down. As an application, we investigate the short-time critical behaviour of the nonextensive hot Yang-Mills theory at q- values obtained from heavy-ion collision experiments. Our results imply that, when the equivalence of statistical ensembles is obeyed, the long-standing universality arguments relating gauge theories and spin systems hold also for the nonextensive framework.

  2. Systematic Coarse-Graining in Nucleation Theory

    E-Print Network [OSTI]

    Marco Schweizer; Leonard Sagis

    2015-04-27T23:59:59.000Z

    In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force molecular dynamics simulations [J. Diemand, R. Ang\\'{e}lil, K. K. Tanaka, and H. Tanaka, J. Chem. Phys. \\textbf{139}, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei is additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al.\\ and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arrises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and Laviolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.

  3. Generalized Quantum Theory and Mathematical Foundations of Quantum Field Theory

    E-Print Network [OSTI]

    Maroun, Michael Anthony

    2013-01-01T23:59:59.000Z

    The Unique Status of Condensed Matter Theory . . . . . . . .of a Satisfactory Theory . . . . . . . . . . . . BasicThe Generalized Quantum Theory The Postulates and Philosophy

  4. Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis

    SciTech Connect (OSTI)

    Wilson, Paul; Evans, Thomas; Tautges, Tim

    2012-12-24T23:59:59.000Z

    This project will accumulate high-precision fluxes throughout reactor geometry on a non- orthogonal grid of cells to support multi-physics coupling, in order to more accurately calculate parameters such as reactivity coefficients and to generate multi-group cross sections. This work will be based upon recent developments to incorporate advanced geometry and mesh capability in a modular Monte Carlo toolkit with computational science technology that is in use in related reactor simulation software development. Coupling this capability with production-scale Monte Carlo radiation transport codes can provide advanced and extensible test-beds for these developments. Continuous energy Monte Carlo methods are generally considered to be the most accurate computational tool for simulating radiation transport in complex geometries, particularly neutron transport in reactors. Nevertheless, there are several limitations for their use in reactor analysis. Most significantly, there is a trade-off between the fidelity of results in phase space, statistical accuracy, and the amount of computer time required for simulation. Consequently, to achieve an acceptable level of statistical convergence in high-fidelity results required for modern coupled multi-physics analysis, the required computer time makes Monte Carlo methods prohibitive for design iterations and detailed whole-core analysis. More subtly, the statistical uncertainty is typically not uniform throughout the domain, and the simulation quality is limited by the regions with the largest statistical uncertainty. In addition, the formulation of neutron scattering laws in continuous energy Monte Carlo methods makes it difficult to calculate adjoint neutron fluxes required to properly determine important reactivity parameters. Finally, most Monte Carlo codes available for reactor analysis have relied on orthogonal hexahedral grids for tallies that do not conform to the geometric boundaries and are thus generally not well-suited to coupling with the unstructured meshes that are used in other physics simulations.

  5. M Theory and Cosmology

    E-Print Network [OSTI]

    Tom Banks

    1999-11-10T23:59:59.000Z

    This is a series of lectures on M Theory for cosmologists. After summarizing some of the main properties of M Theory and its dualities I show how it can be used to address various fundamental and phenomenological issues in cosmology.

  6. Elementary particle theory

    SciTech Connect (OSTI)

    Marciano, W.J.

    1984-12-01T23:59:59.000Z

    The present state of the art in elementary particle theory is reviewed. Topics include quantum electrodynamics, weak interactions, electroweak unification, quantum chromodynamics, and grand unified theories. 113 references. (WHK)

  7. Covariant Noncommutative Field Theory

    SciTech Connect (OSTI)

    Estrada-Jimenez, S. [Licenciaturas en Fisica y en Matematicas, Facultad de Ingenieria, Universidad Autonoma de Chiapas Calle 4a Ote. Nte. 1428, Tuxtla Gutierrez, Chiapas (Mexico); Garcia-Compean, H. [Departamento de Fisica, Centro de Investigacion y de Estudios Avanzados del IPN P.O. Box 14-740, 07000 Mexico D.F., Mexico and Centro de Investigacion y de Estudios Avanzados del IPN, Unidad Monterrey Via del Conocimiento 201, Parque de Investigacion e Innovacion Tecnologica (PIIT) Autopista nueva al Aeropuerto km 9.5, Lote 1, Manzana 29, cp. 66600 Apodaca Nuevo Leon (Mexico); Obregon, O. [Instituto de Fisica de la Universidad de Guanajuato P.O. Box E-143, 37150 Leon Gto. (Mexico); Ramirez, C. [Facultad de Ciencias Fisico Matematicas, Universidad Autonoma de Puebla, P.O. Box 1364, 72000 Puebla (Mexico)

    2008-07-02T23:59:59.000Z

    The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced.

  8. Framework theories in science

    E-Print Network [OSTI]

    Henderson, Leah

    2010-01-01T23:59:59.000Z

    This thesis consists of three papers on the nature of scientific theories and inference. In many cases, scientific theories can be regarded as organized into hierarchies, with higher levels sometimes called 'paradigms', ...

  9. Calculating kinetics parameters and reactivity changes with continuous-energy Monte Carlo

    SciTech Connect (OSTI)

    Kiedrowski, Brian C [Los Alamos National Laboratory; Brown, Forrest B [Los Alamos National Laboratory; Wilson, Paul [UNIV. WISCONSIN

    2009-01-01T23:59:59.000Z

    The iterated fission probability interpretation of the adjoint flux forms the basis for a method to perform adjoint weighting of tally scores in continuous-energy Monte Carlo k-eigenvalue calculations. Applying this approach, adjoint-weighted tallies are developed for two applications: calculating point reactor kinetics parameters and estimating changes in reactivity from perturbations. Calculations are performed in the widely-used production code, MCNP, and the results of both applications are compared with discrete ordinates calculations, experimental measurements, and other Monte Carlo calculations.

  10. FREYA-a new Monte Carlo code for improved modeling of fission chains

    SciTech Connect (OSTI)

    Hagmann, C A; Randrup, J; Vogt, R L

    2012-06-12T23:59:59.000Z

    A new simulation capability for modeling of individual fission events and chains and the transport of fission products in materials is presented. FREYA ( Fission Yield Event Yield Algorithm ) is a Monte Carlo code for generating fission events providing correlated kinematic information for prompt neutrons, gammas, and fragments. As a standalone code, FREYA calculates quantities such as multiplicity-energy, angular, and gamma-neutron energy sharing correlations. To study materials with multiplication, shielding effects, and detectors, we have integrated FREYA into the general purpose Monte Carlo code MCNP. This new tool will allow more accurate modeling of detector responses including correlations and the development of SNM detectors with increased sensitivity.

  11. Pseudo-random number generators for Monte Carlo simulations on Graphics Processing Units

    E-Print Network [OSTI]

    Vadim Demchik

    2010-03-09T23:59:59.000Z

    Basic uniform pseudo-random number generators are implemented on ATI Graphics Processing Units (GPU). The performance results of the realized generators (multiplicative linear congruential (GGL), XOR-shift (XOR128), RANECU, RANMAR, RANLUX and Mersenne Twister (MT19937)) on CPU and GPU are discussed. The obtained speed-up factor is hundreds of times in comparison with CPU. RANLUX generator is found to be the most appropriate for using on GPU in Monte Carlo simulations. The brief review of the pseudo-random number generators used in modern software packages for Monte Carlo simulations in high-energy physics is present.

  12. A Monte Carlo synthetic-acceleration method for solving the thermal radiation diffusion equation

    SciTech Connect (OSTI)

    Evans, Thomas M., E-mail: evanstm@ornl.gov [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN 37831 (United States); Mosher, Scott W., E-mail: moshersw@ornl.gov [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN 37831 (United States); Slattery, Stuart R., E-mail: sslattery@wisc.edu [University of Wisconsin–Madison, 1500 Engineering Dr., Madison, WI 53716 (United States); Hamilton, Steven P., E-mail: hamiltonsp@ornl.gov [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN 37831 (United States)

    2014-02-01T23:59:59.000Z

    We present a novel synthetic-acceleration-based Monte Carlo method for solving the equilibrium thermal radiation diffusion equation in three spatial dimensions. The algorithm performance is compared against traditional solution techniques using a Marshak benchmark problem and a more complex multiple material problem. Our results show that our Monte Carlo method is an effective solver for sparse matrix systems. For solutions converged to the same tolerance, it performs competitively with deterministic methods including preconditioned conjugate gradient and GMRES. We also discuss various aspects of preconditioning the method and its general applicability to broader classes of problems.

  13. A Monte Carlo Synthetic-Acceleration Method for Solving the Thermal Radiation Diffusion Equation

    SciTech Connect (OSTI)

    Evans, Thomas M [ORNL] [ORNL; Mosher, Scott W [ORNL] [ORNL; Slattery, Stuart [University of Wisconsin, Madison] [University of Wisconsin, Madison

    2014-01-01T23:59:59.000Z

    We present a novel synthetic-acceleration based Monte Carlo method for solving the equilibrium thermal radiation diusion equation in three dimensions. The algorithm performance is compared against traditional solution techniques using a Marshak benchmark problem and a more complex multiple material problem. Our results show that not only can our Monte Carlo method be an eective solver for sparse matrix systems, but also that it performs competitively with deterministic methods including preconditioned Conjugate Gradient while producing numerically identical results. We also discuss various aspects of preconditioning the method and its general applicability to broader classes of problems.

  14. Matching NLO QCD with parton shower in Monte Carlo scheme - the KrkNLO method

    E-Print Network [OSTI]

    S. Jadach; W. Placzek; S. Sapeta; A. Siodmok; M. Skrzypek

    2015-05-11T23:59:59.000Z

    A new method of including the complete NLO QCD corrections to hard processes in the LO parton-shower Monte Carlo (PSMC) is presented. This method, called KrkNLO, requires the use of parton distribution functions in a dedicated Monte Carlo factorization scheme, which is also discussed in this paper. In the future, it may simplify introduction of the NNLO corrections to hard processes and the NLO corrections to PSMC. Details of the method and numerical examples of its practical implementation, as well as comparisons with other calculations, such as MCFM, MC@NLO, POWHEG, for single $Z/\\gamma^*$-boson production at the LHC, are presented.

  15. Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

    E-Print Network [OSTI]

    Li, Ying Wai; Landau, David P; 10.1016/j.cpc.2010.12.049

    2011-01-01T23:59:59.000Z

    Using Wang-Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse "transition" to a globule state followed by a second "transition" into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of "transitions". These transitions depend upon the relative interaction strengths and are largely inaccessible to "standard" Monte Carlo methods.

  16. An Advanced Neutronic Analysis Toolkit with Inline Monte Carlo capability for BHTR Analysis

    SciTech Connect (OSTI)

    William R. Martin; John C. Lee

    2009-12-30T23:59:59.000Z

    Monte Carlo capability has been combined with a production LWR lattice physics code to allow analysis of high temperature gas reactor configurations, accounting for the double heterogeneity due to the TRISO fuel. The Monte Carlo code MCNP5 has been used in conjunction with CPM3, which was the testbench lattice physics code for this project. MCNP5 is used to perform two calculations for the geometry of interest, one with homogenized fuel compacts and the other with heterogeneous fuel compacts, where the TRISO fuel kernels are resolved by MCNP5.

  17. Liquid-state polaron theory of the hydrated electron revisited

    E-Print Network [OSTI]

    James P. Donley; David R. Heine; Caleb A. Tormey; David T. Wu

    2014-12-25T23:59:59.000Z

    The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the DRL approximation to the "two-chain" equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

  18. Theorizing Practice and Practicing Theory

    E-Print Network [OSTI]

    Feldman, Martha S; Orlikowski, Wanda J

    2011-01-01T23:59:59.000Z

    Practice and Practicing Theory Organization Science 22(5),Practice and Practicing Theory Organization Science 22(5),Practice and Practicing Theory Organization Science 22(5),

  19. Higher Auslander-Reiten Theory

    E-Print Network [OSTI]

    West, Jacob

    2015-01-01T23:59:59.000Z

    Linearly Com- pact Rings. Applications. , Category Theory,Homology Theory and their Applications II. Lecture Notes in1977), 519– , Representation Theory of Artin Algebras VI: A

  20. Limit theory for overfit models

    E-Print Network [OSTI]

    Calhoun, Grayson Ford

    2009-01-01T23:59:59.000Z

    theory. . . . . . . . . . . . . . . . . . . . . . . . .1.2 Asymptotic Theory and Main Results . . . . . . . . .Chapter 2 Limit theory for comparing over?t models out-of-

  1. Theory and Modeling of Weakly Bound/Physisorbed Materials

    E-Print Network [OSTI]

    by physisorption: ­ CNT, fullerenes, carbon aerogels ­ Doping, Decorating, Charging · Accuracy of Methods: DFT, QMC CNT may have increased absorption3 · Carbon aerogels4 have exhibited 5 wt% for high surface areas, ~1

  2. Molecular cavity optomechanics: a theory of plasmon-enhanced Raman scattering

    E-Print Network [OSTI]

    Philippe Roelli; Christophe Galland; Nicolas Piro; Tobias J. Kippenberg

    2014-07-06T23:59:59.000Z

    The exceptional enhancement of Raman scattering cross-section by localized plasmonic resonances in the near-field of metallic surfaces, nanoparticles or tips has enabled spectrocopic fingerprinting of single-molecules and is widely used in material, chemical and biomedical analysis. Contrasting with this overwhelming practical success, conventional theories based on electromagnetic "hot spots" and electronic or chemical effects cannot account for all experimental observations. Here we present a novel theory of plasmon-enhanced Raman scattering by mapping the problem to cavity optomechanics. Using FEM and DFT simulations we calculate the optomechanical vacuum coupling rate between individual molecules and hot spots of metallic dimers. We find that dynamical backaction of the plasmon on the vibrational mode can lead to amplification of molecular vibrations under blue-detuned laser excitation, thereby revealing an enhancement mechanism not contemplated be- fore. The optomechanical theory provides a quantitative framework for the calculation of enhanced cross-sections, recovers known results, and enables the design of novel systems that leverage dynamical backaction to achieve additional, mode-selective enhancement. It yields a new understanding of plasmon-enhanced Raman scattering and opens a route to molecular quantum optomechanics.

  3. Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

    SciTech Connect (OSTI)

    Chelikowsky, James R. [University of Texas at Austin] [University of Texas at Austin

    2014-04-14T23:59:59.000Z

    We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plus Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.

  4. Application of collision-based two dimensional Monte Carlo method in a simulated microscale ground water model

    E-Print Network [OSTI]

    Chung, Kiwhan

    1996-01-01T23:59:59.000Z

    While the use of Monte Carlo method has been prevalent in nuclear engineering, it has yet to fully blossom in the study of solute transport in porous media. By using an etched-glass micromodel, an attempt is made to apply Monte Carlo method...

  5. Emplacement in an extensional setting of the Mont LozreBorne granitic complex (SE France) inferred from

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Emplacement in an extensional setting of the Mont Lozère­Borne granitic complex (SE France of the Late Hercynian Mont Lozère­Borne granitic complex (French Massif Central), which consists of several carried out to characterize the internal fabrics of the granitic plutons. Throughout the Pont

  6. Feeding Ecology of 0-Group Sea Bass, Dicentrarchus labrax, in Salt Marshes of Mont Saint Michel Bay (France)

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    bass Dicentrarchus labrax is among the most abundant and exploited fish species of Eu- ropean coastsFeeding Ecology of 0-Group Sea Bass, Dicentrarchus labrax, in Salt Marshes of Mont Saint Michel Bay, France ABSTRACT: 0-group sea bass, Dicentrarchus labrax, colonize intertidal marsh creeks of Mont Saint

  7. Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many-body effects

    E-Print Network [OSTI]

    Wu, Zhigang

    Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many; published 29 May 2009 An approach is presented for obtaining a highly accurate description of the energy-level alignment at hybrid interfaces, using quantum Monte Carlo calculations to include many-body effects

  8. Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy-dependent unimolecular reaction

    E-Print Network [OSTI]

    Anderson, James B.

    Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy a direct Monte Carlo simulation of an energy-dependent t&molecular reaction system of the type A+ B simulation of a unimo- lecular reaction with an energy-dependent rate constant k3 and with explicit treatment

  9. Methodes de Monte Carlo et processus stochastiques. Pierre Del Moral Stefano De Marco Massimiliano Gubinelli Benjamin Jourdain

    E-Print Network [OSTI]

    Del Moral , Pierre

    M´ethodes de Monte Carlo et processus stochastiques. Pierre Del Moral ­ Stefano De Marco la m´ethode de Monte Carlo multi-niveaux. L'´equation diff´erentielle stochastique de Black-Scholes d

  10. Kinetic Monte Carlo Simulation of Surface Heterogeneity in Graphite Anodes for Lithium-Ion Batteries: Passive Layer

    E-Print Network [OSTI]

    Subramanian, Venkat

    Kinetic Monte Carlo Simulation of Surface Heterogeneity in Graphite Anodes for Lithium-Ion Batteries: Passive Layer Formation Ravi N. Methekar,a,* Paul W. C. Northrop,a Kejia Chen,b Richard D. Braatz fade, and cycle life of Li-ion secondary batteries. In this paper, Kinetic Monte Carlo (KMC) simulation

  11. Journal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte Carlo

    E-Print Network [OSTI]

    Toral, Raúl

    of the system. It is known that if a system is heated to a very high temperature T and then it is slowly cooledJournal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte global actualizationsvia the hybrid Monte Carloalgorithmin theirgeneralizedversion for the proposal

  12. Sociology: Computational Organization Theory Sociology: Computational Organization Theory

    E-Print Network [OSTI]

    Sadeh, Norman M.

    Sociology: Computational Organization Theory Sociology: Computational Organization Theory Kathleen; organization theory; organizational learning; social networks; expert systems Citation: Kathleen Carley, 1994, "Sociology: Computational Organization Theory." Social Science Computer Review, 12(4): 611-624. #12;Sociology

  13. II.2K-Theory and Intersection Theory

    E-Print Network [OSTI]

    II.2K-Theory and Intersection Theory Henri Gillet 2.1 Introduction.3 K-Theory and Intersection Multiplicities ......................................... 253 Serre's tor Groups .............................................. 259 Higher Rational Equivalence and Milnor K-Theory

  14. Magnetism Theory Group / POSTECH Magnetism Theory Group / POSTECH

    E-Print Network [OSTI]

    Min, Byung Il

    Magnetism Theory Group / POSTECH #12;Magnetism Theory Group / POSTECH #12;Magnetism Theory Group / POSTECH #12;Magnetism Theory Group / POSTECH #12;Magnetism Theory Group / POSTECH J.H . Park et al. #12;'s of FeinCsm e tal The chargeandorbitalordering geom etryin YB a C o 2 O 5 S. K. Kwon etal .Magnetism Theory

  15. Topological Domain Theory 

    E-Print Network [OSTI]

    Battenfeld, Ingo

    2008-01-01T23:59:59.000Z

    This thesis presents Topological Domain Theory as a powerful and flexible framework for denotational semantics. Topological Domain Theory models a wide range of type constructions and can interpret many computational features. Furthermore, it has...We begin by describing the categories of Topological Domain Theory, and their categorical structure. In particular, we recover the basic constructions of domain theory, such as products, function spaces, fixed points and recursive types, in the context of Topological Domain Theory....As a central contribution, we give a detailed account of how computational effects can be modelled in Topological Domain Theory. Following recent work of Plotkin and Power, who proposed to construct effect monads via free algebra functors, this is done by showing that free algebras for a large class of parametrised equational theories exist in Topological Domain Theory. These parametrised equational theories are expressive enough to generate most of the standard examples of effect monads. Moreover, the free algebras in Topological Domain Theory are obtained by an explicit inductive construction, using only basic topological and set-theoretical principles....We also give a comparison of Topological and Classical Domain Theory. The category of omega-continuous dcpos embeds into Topological Domain Theory, and we prove that this embedding preserves the basic domain-theoretic constructions in most cases. We show that the classical powerdomain constructions on omega-continuous dcpos, including the probabilistic powerdomain, can be recovered in Topological Domain Theory....Finally, we give a synthetic account of Topological Domain Theory. We show that Topological Domain Theory is a specific model of Synthetic Domain Theory in the realizability topos over Scott's graph model. We give internal characterisations of the categories of Topological Domain Theory in this realizability topos, and prove the corresponding categories to be internally complete and weakly small. This enables us to show that Topological Domain Theory can model the polymorphic lambda-calculus, and to obtain a richer collection of free algebras than those constructed earlier....In summary, this thesis shows that Topological Domain Theory supports a wide range of semantic constructions, including the standard domain-theoretic constructions, computational effects and polymorphism, all within a single setting....

  16. Dose distribution close to metal implants in Gamma Knife Radiosurgery: A Monte Carlo study

    E-Print Network [OSTI]

    Yu, K.N.

    Detachable Coil GDC system was used to localize and obliterate the aneurysm.5 Soft platinum coils were­8 II. METHODOLOGY The Monte Carlo system employed is the PRESTA Pa- rameter Reduced Electron be predicted correctly by the present treatment planning system, GammaPlan,1 be- cause the calculations

  17. SCALE Continuous-Energy Monte Carlo Depletion with Parallel KENO in TRITON

    SciTech Connect (OSTI)

    Goluoglu, Sedat [ORNL] [ORNL; Bekar, Kursat B [ORNL] [ORNL; Wiarda, Dorothea [ORNL] [ORNL

    2012-01-01T23:59:59.000Z

    The TRITON sequence of the SCALE code system is a powerful and robust tool for performing multigroup (MG) reactor physics analysis using either the 2-D deterministic solver NEWT or the 3-D Monte Carlo transport code KENO. However, as with all MG codes, the accuracy of the results depends on the accuracy of the MG cross sections that are generated and/or used. While SCALE resonance self-shielding modules provide rigorous resonance self-shielding, they are based on 1-D models and therefore 2-D or 3-D effects such as heterogeneity of the lattice structures may render final MG cross sections inaccurate. Another potential drawback to MG Monte Carlo depletion is the need to perform resonance self-shielding calculations at each depletion step for each fuel segment that is being depleted. The CPU time and memory required for self-shielding calculations can often eclipse the resources needed for the Monte Carlo transport. This summary presents the results of the new continuous-energy (CE) calculation mode in TRITON. With the new capability, accurate reactor physics analyses can be performed for all types of systems using the SCALE Monte Carlo code KENO as the CE transport solver. In addition, transport calculations can be performed in parallel mode on multiple processors.

  18. Collective enhancement of nuclear state densities by the shell model Monte Carlo approach

    E-Print Network [OSTI]

    C. Özen; Y. Alhassid; H. Nakada

    2015-01-22T23:59:59.000Z

    The shell model Monte Carlo (SMMC) approach allows for the microscopic calculation of statistical and collective properties of heavy nuclei using the framework of the configuration-interaction shell model in very large model spaces. We present recent applications of the SMMC method to the calculation of state densities and their collective enhancement factors in rare-earth nuclei.

  19. Composition of Fish Communities in a European Macrotidal Salt Marsh (the Mont Saint-Michel Bay,

    E-Print Network [OSTI]

    Boyer, Edmond

    Composition of Fish Communities in a European Macrotidal Salt Marsh (the Mont Saint-Michel Bay At least 100 fish species are known to be present in the intertidal areas (estuaries, mudflats and salt, such as estuaries and lagoons, play a nursery role for many fish species. However, in Europe little attention has

  20. MonteCarloType Techniques for Processing Interval Uncertainty, and Their Geophysical and

    E-Print Network [OSTI]

    Ward, Karen

    Monte­Carlo­Type Techniques for Processing Interval Uncertainty, and Their Geophysical contact email vladik@cs.utep.edu Abstract To determine the geophysical structure of a region, we measure are independently normally distributed. Problem: the resulting accuracies are not in line with geophysical intuition

  1. Monte-Carlo-Type Techniques for Processing Interval Uncertainty, and Their Geophysical and

    E-Print Network [OSTI]

    Ward, Karen

    Monte-Carlo-Type Techniques for Processing Interval Uncertainty, and Their Geophysical contact email vladik@cs.utep.edu Abstract To determine the geophysical structure of a region, we measure are independently normally distributed. Problem: the resulting accuracies are not in line with geophysical intuition

  2. The S/sub N//Monte Carlo response matrix hybrid method

    SciTech Connect (OSTI)

    Filippone, W.L.; Alcouffe, R.E.

    1987-01-01T23:59:59.000Z

    A hybrid method has been developed to iteratively couple S/sub N/ and Monte Carlo regions of the same problem. This technique avoids many of the restrictions and limitations of previous attempts to do the coupling and results in a general and relatively efficient method. We demonstrate the method with some simple examples.

  3. Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma B. Militzer y

    E-Print Network [OSTI]

    Militzer, Burkhard

    Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma B. Militzer y Lawrence to calculate the equilibrium properties of hydrogen in the density and temperature range of 9:83 #2; 10 4 #20 surface. We calculate the equation of state and compare with other models for hydrogen valid

  4. Explicit estimation of higher order modes in fission source distribution of Monte-Carlo calculation

    SciTech Connect (OSTI)

    Yamamoto, A.; Sakata, K.; Endo, T. [Nagoya University, Department of Materials, Physics and Energy Engineering, Furo-cho, Chikusa-ku, Nagoya, 464-8603 (Japan)

    2013-07-01T23:59:59.000Z

    Magnitude of higher order modes in fission source distribution of a multi-group Monte-Carlo calculation is estimated using the orthogonal property of forward and adjoint fission source distributions. Calculation capability of the forward and adjoint fission source distributions for fundamental and higher order modes are implemented in the AEGIS code, which is a two-dimensional transport code based on the method of characteristics. With the calculation results of the AEGIS code, magnitudes of the first to fifth higher order modes in fission source distribution obtained by the multi-group Monte-Carlo code GMVP are estimated. There are two contributions in the present study - (1) establishment of a surrogate model, which represents convergence of fission source distribution taking into account the inherent statistical 'noise' of higher order modes of Monte-Carlo calculations and (2) independent confirmation of the estimated dominance ratio in a Monte-Carlo calculation. The surrogate model would contribute to studies of the inter-cycle correlation and estimation of sufficient number of inactive/active cycles. (authors)

  5. Monte Carlo Simulation of Electrodeposition of Copper: A Multistep Free Energy Calculation

    E-Print Network [OSTI]

    Subramanian, Venkat

    Monte Carlo Simulation of Electrodeposition of Copper: A Multistep Free Energy Calculation S is carried out to evaluate the step wise free energy change in the process of electrochemical copper the number of species (CuCl2 or CuSO4 or Cu as the case may be) and in turn the free energy. The effect

  6. Simulations of polycrystalline CVD diamond film growth using a simplified Monte Carlo model

    E-Print Network [OSTI]

    Bristol, University of

    Simulations of polycrystalline CVD diamond film growth using a simplified Monte Carlo model P online 6 November 2009 Keywords: CVD diamond growth Modelling Nucleation Nanodiamond A simple 1) of a diamond (100) surface. The model considers adsorption, etching/desorption, lattice incorporation

  7. Study of CANDU Thorium-based Fuel Cycles by Deterministic and Monte Carlo Methods

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Study of CANDU Thorium-based Fuel Cycles by Deterministic and Monte Carlo Methods A. Nuttin1 , P, there is a renewal of interest in self-sustainable thorium fuel cycles applied to various concepts such as Molten here, with a shorter term view, to re-evaluate the economic competitiveness of once-through thorium

  8. Sources of Traffic Demand Variability and Use of Monte Carlo for Network Capacity Planning

    E-Print Network [OSTI]

    Cortes, Corinna

    to deal with rightfully angry business and finance teams: physical resources start depreciating the moment the sources of traffic demand variability and dive into Monte-Carlo methodology as an efficient way; throughput; traffic; concurrency; availability; node-and-link model; fast-time simulation; agent

  9. Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    ) transition in acrolein Julien Toulouse1 , Michel Caffarel2 , Peter Reinhardt1 , Philip E. Hoggan3 , and C. J-of-the-art quantum Monte Carlo calculations of the singlet n (CO) vertical excitation energy in the acrolein in the acrolein molecule without reoptimization of the determinantal part of the wave function. The acrolein

  10. A Methodological Comparison of Monte Carlo Simulation and Epoch-Era Analysis for

    E-Print Network [OSTI]

    de Weck, Olivier L.

    techniques, morphological analysis, scenario planning · Semi-quantitative methods (can be used to initialize%) ­ Probabilistic risk assessment (PRA), Fault Tree Analysis (FTA), Hazards Analysis (HA), Failure modes and effectsA Methodological Comparison of Monte Carlo Simulation and Epoch-Era Analysis for Tradespace

  11. Instabilities in Molecular Dynamics Integrators used in Hybrid Monte Carlo Simulations

    E-Print Network [OSTI]

    B. Joo; UKQCD Collaboration

    2001-10-11T23:59:59.000Z

    We discuss an instability in the leapfrog integration algorithm, widely used in current Hybrid Monte Carlo (HMC) simulations of lattice QCD. We demonstrate the instability in the simple harmonic oscillator (SHO) system where it is manifest. We demonstrate the instability in HMC simulations of lattic QCD with dynamical Wilson-Clover fermions and discuss implications for future simulations of lattice QCD.

  12. Use of single scatter electron monte carlo transport for medical radiation sciences

    DOE Patents [OSTI]

    Svatos, Michelle M. (Oakland, CA)

    2001-01-01T23:59:59.000Z

    The single scatter Monte Carlo code CREEP models precise microscopic interactions of electrons with matter to enhance physical understanding of radiation sciences. It is designed to simulate electrons in any medium, including materials important for biological studies. It simulates each interaction individually by sampling from a library which contains accurate information over a broad range of energies.

  13. Monte Carlo Posterior Integration in GARCH Peter M uller and Andy Pole

    E-Print Network [OSTI]

    West, Mike

    Monte Carlo Posterior Integration in GARCH Models Peter M¨ uller and Andy Pole Peter M along both lines to apply to the analysis of GARCH (generalized autoregressive conditional­ tion to GARCH models in Bollerslev (1986). There are now over 300 papers in the mainstream statistics

  14. Supertrack Monte Carlo variance reduction experience for non-Boltzmann tallies

    SciTech Connect (OSTI)

    Estes, G.P.; Booth, T.E.

    1995-02-01T23:59:59.000Z

    This paper applies a recently developed variance reduction technique to the first principles calculations of photon detector responses. This technique makes possible the direct comparison of pulse height calculations with measurements without the need for unfolding techniques. Comparisons are made between several experiments and the calculations to demonstrate the utility of the supertrack Monte Carlo technique for reproducing and interpreting experimental count rate spectra.

  15. Elsevier Science 1 Use of the GATE Monte Carlo package for dosimetry

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Elsevier Science 1 Use of the GATE Monte Carlo package for dosimetry applications D. Visvikis, a* M Angeles, USA Abstract One of the roles for MC simulation studies is in the area of dosimetry. A number of different codes dedicated to dosimetry applications are available and widely used today, such as MCNP

  16. Monte Carlo Simulation of Radiation in Gases with a NarrowBand Model

    E-Print Network [OSTI]

    Dufresne, Jean-Louis

    , France (\\Phi) now at the Institute of Energy and Power Plant Technology, TH Darmstadt, 64287 DarmstadtMonte Carlo Simulation of Radiation in Gases with a Narrow­Band Model and a Net is used for simulation of radiative heat transfers in non­gray gases. The proposed procedure is based

  17. Sequential Monte Carlo for Simultaneous Passive Device-Free Tracking and Sensor Localization Using

    E-Print Network [OSTI]

    Rabbat, Michael

    Sequential Monte Carlo for Simultaneous Passive Device-Free Tracking and Sensor Localization Using Men Beijing Univ. Posts & Telecom. Beijing, China menad@bupt.edu.cn ABSTRACT This paper presents and evaluates a method for simulta- neously tracking a target while localizing the sensor nodes of a passive

  18. Green's function Monte Carlo calculation for the ground state of helium trimers

    SciTech Connect (OSTI)

    Cabral, F.; Kalos, M.H.

    1981-02-01T23:59:59.000Z

    The ground state energy of weakly bound boson trimers interacting via Lennard-Jones (12,6) pair potentials is calculated using a Monte Carlo Green's Function Method. Threshold coupling constants for self binding are obtained by extrapolation to zero binding.

  19. First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo

    E-Print Network [OSTI]

    Anderson, James B.

    First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo Arne Lu, Pennsylvania 16802 Received 20 May 1996; accepted 24 July 1996 Accurate ground state energies comparable FN-DQMC method. The residual energy, the nodal error due to the error in the nodal structure

  20. A Combined Density Functional and Monte Carlo Study of Polycarbonate R. O. Jones and P. Ballone[*

    E-Print Network [OSTI]

    A Combined Density Functional and Monte Carlo Study of Polycarbonate R. O. Jones and P. Ballone and reactivity for organic systems closely related to bisphenol-A-polycarbonate(BPA- PC). The results provide a detailed description of polymers, using bisphenol A polycarbonate (BPA- PC) as an example

  1. Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060

    E-Print Network [OSTI]

    Feres, Renato

    Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060 Michael Blech concerns facing the United States over the next 50 years. This progressive disease is currently the sixth on the United States population, and second, the simulation models both prevalence and mortality. Both

  2. Sequential Monte Carlo in Model Comparison: Example in Cellular Dynamics in Systems Biology

    E-Print Network [OSTI]

    Richardson, David

    : American Statistical Association (2009): 1274-1287. Abstract Sequential Monte Carlo analysis of time series. Mukherjee L. You M. West -- Published in: JSM Proceedings/Bayesian Statistical Science. Alexandria, VA statistical model assessment is really just beginning in this new field. Single cell time series data

  3. A new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling

    E-Print Network [OSTI]

    Holzwarth, Natalie

    it to models exhibiting first-order or second-order phase transitions. © 2004 American Association of PhysicsA new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling D. P. Landau for doing simulations in classical statistical physics in a different way. Instead of sampling

  4. Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy

    E-Print Network [OSTI]

    Subramanian, Venkat

    Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy to study the performance of cathode materials in lithium-ion batteries. The methodology takes into account. Published September 26, 2008. Lithium-ion batteries are state-of-the-art power sources1 for por- table

  5. A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems

    E-Print Network [OSTI]

    Chan, Derek Y C

    A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems MALEK O for problems where the energy dominates the entropy. An example is parallel tempering, in which simulations the free energy of the system as a direct output of the simulation. Traditional Metropolis MC samples phase

  6. Optical Monte Carlo modeling of a true port wine stain anatomy

    E-Print Network [OSTI]

    Barton, Jennifer K.

    of accommodating an arbitrarily complex geometry was used to determine the energy deposition in a true port wineOptical Monte Carlo modeling of a true port wine stain anatomy Jennifer Kehlet Barton, T. Joshua nm. At both wavelengths, the greatest energy deposition occurred in the superficial blood vessels

  7. Reconstruction for proton computed tomography by tracing proton trajectories: A Monte Carlo study

    E-Print Network [OSTI]

    Reconstruction for proton computed tomography by tracing proton trajectories: A Monte Carlo study 11 January 2006; published 22 February 2006 Proton computed tomography pCT has been explored computed tomography pCT has several potential ad- vantages in medical applications. Its favorable dose

  8. A Positive-Weight Next-to-Leading-Order Monte Carlo for Heavy Flavour Hadroproduction

    E-Print Network [OSTI]

    Stefano Frixione; Paolo Nason; Giovanni Ridolfi

    2007-09-22T23:59:59.000Z

    We present a next-to-leading order calculation of heavy flavour production in hadronic collisions that can be interfaced to shower Monte Carlo programs. The calculation is performed in the context of the POWHEG method. It is suitable for the computation of charm, bottom and top hadroproduction. In the case of top production, spin correlations in the decay products are taken into account.

  9. Tir--part Les espaces boiss du flanc nord-ouest du mont Royal

    E-Print Network [OSTI]

    milieu de la plaine du Saint-Laurent et d'une ville fortement urbanisée, le mont Royal constitue un'arrondissement historique et naturel. Par cette double désignation, il reconnaît que les qualités natu- relles et

  10. Monte Carlo simulation of electron transport in degenerate and inhomogeneous semiconductors

    E-Print Network [OSTI]

    Monte Carlo simulation of electron transport in degenerate and inhomogeneous semiconductors Mona concentrations up to 1020 cm-3 . De- generate semiconductors are important for thermoelectric and thermionic transport in degenerate semiconductor-based structures. If the electron wavelength is smaller than

  11. Monte Carlo Calculations of the Intrinsic Detector Backgrounds for the Karlsruhe Tritium Neutrino Experiment

    E-Print Network [OSTI]

    Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group

    Monte Carlo Calculations of the Intrinsic Detector Backgrounds for the Karlsruhe Tritium Neutrino of the Intrinsic Detector Backgrounds for the Karlsruhe Tritium Neutrino Experiment Michelle L. Leber Chair of the Supervisory Committee: Professor John F. Wilkerson Physics The Karlsruhe Tritium Neutrino Experiment (KATRIN

  12. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    SciTech Connect (OSTI)

    Huš, Matej; Urbic, Tomaz, E-mail: tomaz.urbic@fkkt.uni-lj.si [Department of Chemistry and Chemical Technology, University of Ljubljana, Chair of Physical Chemistry, Ve?na pot 113, SI-1000 Ljubljana (Slovenia); Munaò, Gianmarco [Dipartimento di Fisica e di Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina (Italy)

    2014-10-28T23:59:59.000Z

    Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.

  13. Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Mller-Plesset Perturbation

    E-Print Network [OSTI]

    Sussman, Joel L.

    Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density theoretical investigation of the tetramethylammonium(TMA)-benzene and TMA-pyrrole complexes has been performed density in the 5 6 aromatic system of pyrrole is larger than that in the 6 6 system of benzene

  14. Density functional theory (DFT) and ab initio molecular orbital calculations have been employed to determine the structures and energies of the isomers of the OH-toluene adduct, the methyl hydroxycyclohexadienyl radical, and their corresponding transitio

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power Administration wouldDECOMPOSITIONPortalTo help ensure that sulfatesDoLaboratory

  15. Noncommutative Dipole Field Theories

    E-Print Network [OSTI]

    K. Dasgupta; M. M. Sheikh-Jabbari

    2002-02-05T23:59:59.000Z

    Assigning an intrinsic constant dipole moment to any field, we present a new kind of associative star product, the dipole star product, which was first introduced in [hep-th/0008030]. We develop the mathematics necessary to study the corresponding noncommutative dipole field theories. These theories are sensible non-local field theories with no IR/UV mixing. In addition we discuss that the Lorentz symmetry in these theories is ``softly'' broken and in some particular cases the CP (and even CPT) violation in these theories may become observable. We show that a non-trivial dipole extension of N=4, D=4 gauge theories can only be obtained if we break the SU(4) R (and hence super)-symmetry. Such noncommutative dipole extensions, which in the maximal supersymmetric cases are N=2 gauge theories with matter, can be embedded in string theory as the theories on D3-branes probing a smooth Taub-NUT space with three form fluxes turned on or alternatively by probing a space with R-symmetry twists. We show the equivalences between the two approaches and also discuss the M-theory realization.

  16. North western Alps Holocene paleohydrology recorded by flooding activity in Lake Le Bourget, France and its relationship with Mont-Blanc glacier

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    , France and its relationship with Mont-Blanc glacier fluctuations M., Debret1, 2 , E., Chapron3, 2 , M large glaciers from the Mont Blanc Massif, and fluctuations in Rhone River flood supply in Lake Le Bourget is interpreted as resulting essentially from Mont Blanc Glacier activity during the Holocene

  17. Thermodynamic and Kinetic Properties of Intrinsic Defects and Mg Transmutants in 3C-SiC Determined by Density Functional Theory

    SciTech Connect (OSTI)

    Hu, Shenyang Y.; Setyawan, Wahyu; Van Ginhoven, Renee M.; Jiang, Weilin; Henager, Charles H.; Kurtz, Richard J.

    2014-02-20T23:59:59.000Z

    Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C-SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C-SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg2Si formation demonstrates that the formation of Mg2Si needs to overcome a critical nucleus size and nucleation barrier. It is also found that a compressive stress field exists around the Mg2Si nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures.

  18. Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling

    E-Print Network [OSTI]

    Adam P. Hughes; Uwe Thiele; Andrew J. Archer

    2015-01-28T23:59:59.000Z

    The contribution to the free energy for a film of liquid of thickness $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$ determines whether or not the liquid wets the surface. Note that differentiating $g(h)$ gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating $g(h)$, allowing us to relate the form of $g(h)$ to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on $g(h)$ is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on $g(h)$ of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on $g(h)$ and the associated wetting behaviour of the fluid.

  19. Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

    SciTech Connect (OSTI)

    Salciccioli, Michael; Yu, Weiting; Barteau, Mark A; Chen, Jingguang; Vlachos, Dion G.

    2011-05-25T23:59:59.000Z

    Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory (DFT) calculations to identify the differences in reaction pathways between Pt and the more active Ni/Pt bimetallic catalyst. Comparison of the computed transition states indicated three potentially feasible paths from ethylene glycol to C1 oxygenated adsorbates on Pt. While not important on Pt, the pathway to 1,2-dioxyethylene (OCH?CH?O) is favored energetically on the Ni/Pt catalyst. Temperature-programmed desorption (TPD) experiments were conducted with deuterated ethylene glycols for comparison with DFT results. These experiments confirmed that decomposition of ethylene glycol on Pt proceeds via initial O–H bond cleavage, followed by C–H and the second O–H bond cleavages, whereas on the Ni/Pt surface, both O–H bonds are cleaved initially. The results are consistent with vibrational spectra and indicate that tuning of the catalyst surface can selectively control bond breaking. Finally, the significant mechanistic differences in decomposition of polyols compared to that of monoalcohols and hydrocarbons serve to identify general trends in bond scission sequences.

  20. Electronic structure of the heavy-fermion caged compound Ce?Pd??X? (X = Si, Ge) studied by density functional theory and photoelectron spectroscopy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yamaoka, Hitoshi; Jarrige, Ignace; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al

    2015-03-01T23:59:59.000Z

    The electronic structure of Ce?Pd??X? (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f? (Ce??) component with a small fraction of f¹more »(Ce³?) component. The spectral weight of f¹ component near the Fermi level Ce?Pd??Si? is stronger than that for Ce?Pd??Ge? at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce?Pd??Si? compared to Ce?Pd??Ge?.« less

  1. Reconstructing quantum theory

    E-Print Network [OSTI]

    Lucien Hardy

    2013-03-06T23:59:59.000Z

    We discuss how to reconstruct quantum theory from operational postulates. In particular, the following postulates are consistent only with for classical probability theory and quantum theory. Logical Sharpness: There is a one-to-one map between pure states and maximal effects such that we get unit probability. This maximal effect does not give probability equal to one for any other pure state. Information Locality: A maximal measurement is effected on a composite system if we perform maximal measurements on each of the components. Tomographic Locality: The state of a composite system can be determined from the statistics collected by making measurements on the components. Permutability: There exists a reversible transformation on any system effecting any given permutation of any given maximal set of distinguishable states for that system. Sturdiness: Filters are non-flattening. To single out quantum theory we need only add any requirement that is inconsistent with classical probability theory and consistent with quantum theory.

  2. Automated Lattice Perturbation Theory

    SciTech Connect (OSTI)

    Monahan, Christopher

    2014-11-01T23:59:59.000Z

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  3. Theory Modeling and Simulation

    SciTech Connect (OSTI)

    Shlachter, Jack [Los Alamos National Laboratory

    2012-08-23T23:59:59.000Z

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  4. A Theory of Governance

    E-Print Network [OSTI]

    Bevir, Mark

    2013-01-01T23:59:59.000Z

    Trentmann, “The Modern Genealogy of the Consumer: Meanings,2007. Biebricher, T. “Genealogy and Governmentality. ”of Political Theory: The Genealogy of an American Vocation.

  5. Effective medium theory

    SciTech Connect (OSTI)

    Krokhin, Arkadii [Univ. of North Texas, Denton, TX (United States)

    2014-04-18T23:59:59.000Z

    New applications of the theory of homogenization for heterogeneous metamaterials, in particular for acoustic cloaking and for design and engineering of tunable phononic crystal.

  6. Wild Quiver Gauge Theories

    E-Print Network [OSTI]

    Giulio Bonelli; Kazunobu Maruyoshi; Alessandro Tanzini

    2011-12-15T23:59:59.000Z

    We study N=2 supersymmetric SU(2) gauge theories coupled to non-Lagrangian superconformal field theories induced by compactifying the six dimensional A_1 (2,0) theory on Riemann surfaces with irregular punctures. These are naturally associated to Hitchin systems with wild ramification whose spectral curves provide the relevant Seiberg-Witten geometries. We propose that the prepotential of these gauge theories on the Omega-background can be obtained from the corresponding irregular conformal blocks on the Riemann surfaces via a generalization of the coherent state construction to the case of higher order singularities.

  7. Constructive Quantum Field Theory

    E-Print Network [OSTI]

    Giovanni Gallavotti

    2005-10-04T23:59:59.000Z

    A review of the renormalization group approach to the proof of non perturbative ultraviolet stability in scalar field theories in dimension d=2,3.

  8. The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte-Carlo

    E-Print Network [OSTI]

    Smart, Simon Daniel

    2014-02-04T23:59:59.000Z

    The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte–Carlo Simon Smart Trinity College This dissertation is submitted for the degree of Doctor of Philosophy at the University of Cambridge, December... 2013 For my mother Diana Jean Smart 1956-2013 The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte–Carlo Simon Smart Abstract Full Configuration Interaction Quantum Monte–Carlo (FCIQMC) al- lows...

  9. New variational Monte Carlo method with an energy variance extrapolation for large-scale shell-model calculations

    E-Print Network [OSTI]

    Takahiro Mizusaki; Noritaka Shimizu

    2012-01-27T23:59:59.000Z

    We propose a new variational Monte Carlo (VMC) method with an energy variance extrapolation for large-scale shell-model calculations. This variational Monte Carlo is a stochastic optimization method with a projected correlated condensed pair state as a trial wave function, and is formulated with the M-scheme representation of projection operators, the Pfaffian and the Markov-chain Monte Carlo (MCMC). Using this method, we can stochastically calculate approximated yrast energies and electro-magnetic transition strengths. Furthermore, by combining this VMC method with energy variance extrapolation, we can estimate exact shell-model energies.

  10. Logic and the set theory Lecture 19: The set theory

    E-Print Network [OSTI]

    Choi, Suhyoung

    Logic and the set theory Lecture 19: The set theory S. Choi Department of Mathematical Science KAIST, Daejeon, South Korea Fall semester, 2012 S. Choi (KAIST) Logic and set theory November 20, 2012 1 / 24 #12;Introduction About this lecture Axioms of the set theory S. Choi (KAIST) Logic and set theory

  11. Elementary Particle Theory

    SciTech Connect (OSTI)

    Catterall, Simon [Syracuse University] [Syracuse University; Hubisz, Jay [Syracuse University] [Syracuse University; Balachandran, Aiyalam [Syracuse University] [Syracuse University; Schechter, Joe [Syracuse University] [Syracuse University

    2013-01-05T23:59:59.000Z

    This final report describes the activities of the high energy theory group at Syracuse University for the period 1 January 2010 through April 30 2013. The research conducted by the group includes lattice gauge theory, non-commutative geometry, phenomenology and mathematical physics.

  12. Instantaneous stochastic perturbation theory

    E-Print Network [OSTI]

    Martin Lüscher

    2014-12-17T23:59:59.000Z

    A form of stochastic perturbation theory is described, where the representative stochastic fields are generated instantaneously rather than through a Markov process. The correctness of the procedure is established to all orders of the expansion and for a wide class of field theories that includes all common formulations of lattice QCD.

  13. Democratic Neutrino Theory

    E-Print Network [OSTI]

    Dmitry Zhuridov

    2014-05-21T23:59:59.000Z

    New theory of neutrino masses and mixing is introduced. This theory is based on a simple S_3 symmetric democratic neutrino mass matrix, and predicts the neutrino mass spectrum of normal ordering. Taking into account the matter effect and proper averaging of the oscillations, this theory agrees with the variety of atmospheric, solar and accelerator neutrino data. Moreover, the absolute scale of the neutrino masses m of 0.03 eV is determined in this theory, using the atmospheric neutrino oscillation data. In case of tiny perturbations in the democratic mass matrix only one this scale parameter m allows to explain the mentioned above neutrino results, and the theory has huge predictive power.

  14. Closed-form solutions and free energy of hard-spin mean-field theory of a fully frustrated system

    SciTech Connect (OSTI)

    Kabakcioglu, A.; Nihat Berker, A.; Cemal Yalabik, M. (Department of Physics, Bilkent University, Bilkent, Ankara 06533 (Turkey) Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States))

    1994-04-01T23:59:59.000Z

    Closed-form solutions of the hard-spin mean-field theory equations for the antiferromagnetic Ising model on a triangular lattice, with or without an external field [ital H], are obtained, showing the lack of order for [ital H]=0 and very good agreement with Monte Carlo data for the onset of order for nonzero [ital H]. A free energy calculation is developed, within the context of hard-spin mean-field theory, distinguishing between metastable solutions and true thermodynamic equilibrium.

  15. The Bulk Channel in Thermal Gauge Theories

    E-Print Network [OSTI]

    Harvey B. Meyer

    2010-02-17T23:59:59.000Z

    We investigate the thermal correlator of the trace of the energy-momentum tensor in the SU(3) Yang-Mills theory. Our goal is to constrain the spectral function in that channel, whose low-frequency part determines the bulk viscosity. We focus on the thermal modification of the spectral function, $\\rho(\\omega,T)-\\rho(\\omega,0)$. Using the operator-product expansion we give the high-frequency behavior of this difference in terms of thermodynamic potentials. We take into account the presence of an exact delta function located at the origin, which had been missed in previous analyses. We then combine the bulk sum rule and a Monte-Carlo evaluation of the Euclidean correlator to determine the intervals of frequency where the spectral density is enhanced or depleted by thermal effects. We find evidence that the thermal spectral density is non-zero for frequencies below the scalar glueball mass $m$ and is significantly depleted for $m\\lesssim\\omega\\lesssim 3m$.

  16. The energy injection and losses in the Monte Carlo simulations of a diffusive shock

    E-Print Network [OSTI]

    Wang, Xin

    2011-01-01T23:59:59.000Z

    Although diffusive shock acceleration (DSA) could be simulated by some well-established models, the assumption of the injection rate from the thermal particles to the superthermal population is still a contentious problem. But in the self-consistent Monte Carlo simulations, because of the prescribed scattering law instead of the assumption of the injected function, hence particle injection rate is intrinsically defined by the prescribed scattering law. We expect to examine the correlation of the energy injection with the prescribed multiple scattering angular distributions. According to the Rankine-Hugoniot conditions, the energy injection and the losses in the simulation system can directly decide the shock energy spectrum slope. By the simulations performed with multiple scattering law in the dynamical Monte Carlo model, the energy injection and energy loss functions are obtained. As results, the case applying anisotropic scattering law produce a small energy injection and large energy losses leading to a s...

  17. Calculating alpha Eigenvalues in a Continuous-Energy Infinite Medium with Monte Carlo

    SciTech Connect (OSTI)

    Betzler, Benjamin R. [Los Alamos National Laboratory; Kiedrowski, Brian C. [Los Alamos National Laboratory; Brown, Forrest B. [Los Alamos National Laboratory; Martin, William R. [Los Alamos National Laboratory

    2012-09-04T23:59:59.000Z

    The {alpha} eigenvalue has implications for time-dependent problems where the system is sub- or supercritical. We present methods and results from calculating the {alpha}-eigenvalue spectrum for a continuous-energy infinite medium with a simplified Monte Carlo transport code. We formulate the {alpha}-eigenvalue problem, detail the Monte Carlo code physics, and provide verification and results. We have a method for calculating the {alpha}-eigenvalue spectrum in a continuous-energy infinite-medium. The continuous-time Markov process described by the transition rate matrix provides a way of obtaining the {alpha}-eigenvalue spectrum and kinetic modes. These are useful for the approximation of the time dependence of the system.

  18. Hard-sphere melting and crystallization with event-chain Monte Carlo

    E-Print Network [OSTI]

    Isobe, Masaharu

    2015-01-01T23:59:59.000Z

    We simulate crystallization and melting with local Monte Carlo (LMC), event-chain Monte Carlo (ECMC), and with event-driven molecular dynamics (EDMD) in systems with up to one million three-dimensional hard spheres. We illustrate that our implementations of the three algorithms rigorously coincide in their equilibrium properties. We then study nucleation in the NVE ensemble from the fcc crystal into the homogeneous liquid phase and from the liquid into the homogeneous crystal. ECMC and EDMD both approach equilibrium orders of magnitude faster than LMC. ECMC is also notably faster than EDMD, especially for the equilibration into a crystal from a disordered initial condition at high density. ECMC can be trivially implemented for hard-sphere and for soft-sphere potentials, and we suggest possible applications of this algorithm for studying jamming and the physics of glasses, as well as disordered systems.

  19. Study of nuclear pairing with Configuration-Space Monte-Carlo approach

    E-Print Network [OSTI]

    Lingle, Mark

    2015-01-01T23:59:59.000Z

    Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte-Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control, are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with non-constant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and pr...

  20. Rao-Blackwellised Interacting Markov Chain Monte Carlo for Electromagnetic Scattering Inversion

    E-Print Network [OSTI]

    Giraud, François

    2012-01-01T23:59:59.000Z

    The following electromagnetism (EM) inverse problem is addressed. It consists in estimating local radioelectric properties of materials recovering an object from the global EM scattering measurement, at various incidences and wave frequencies. This large scale ill-posed inverse problem is explored by an intensive exploitation of an efficient 2D Maxwell solver, distributed on High Performance Computing (HPC) machines. Applied to a large training data set, a statistical analysis reduces the problem to a simpler probabilistic metamodel, on which Bayesian inference can be performed. Considering the radioelectric properties as a dynamic stochastic process, evolving in function of the frequency, it is shown how advanced Markov Chain Monte Carlo methods, called Sequential Monte Carlo (SMC) or interacting particles, can provide estimations of the EM properties of each material, and their associated uncertainties.

  1. MCAMC: An Advanced Algorithm for Kinetic Monte Carlo Simulations: from Magnetization Switching to Protein Folding

    E-Print Network [OSTI]

    M. A. Novotny; Shannon M. Wheeler

    2002-11-02T23:59:59.000Z

    We present the Monte Carlo with Absorbing Markov Chains (MCAMC) method for extremely long kinetic Monte Carlo simulations. The MCAMC algorithm does not modify the system dynamics. It is extremely useful for models with discrete state spaces when low-temperature simulations are desired. To illustrate the strengths and limitations of this algorithm we introduce a simple model involving random walkers on an energy landscape. This simple model has some of the characteristics of protein folding and could also be experimentally realizable in domain motion in nanoscale magnets. We find that even the simplest MCAMC algorithm can speed up calculations by many orders of magnitude. More complicated MCAMC simulations can gain further increases in speed by orders of magnitude.

  2. Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

    E-Print Network [OSTI]

    Sahu, DIpen; Majumdar, Liton; Chakrabarti, Sandip K

    2015-01-01T23:59:59.000Z

    $H_2$ is the most abundant interstellar species. Its deuterated forms ($HD$ and $D_2$) are also significantly abundant. Huge abundances of these molecules could be explained by considering the chemistry occurring on the interstellar dust. Because of its simplicity, Rate equation method is widely used to study the formation of grain-surface species. However, since recombination efficiency of formation of any surface species are heavily dependent on various physical and chemical parameters, Monte Carlo method would be best method suited to take care of randomness of the processes. We perform Monte Carlo simulation to study the formation of $H_2$, $HD$ and $D_2$ on interstellar ices. Adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts but binding energies of deuterated species are yet to known with certainty. A zero point energy correction exists between hydrogenated and deuterated species which should be considered while modeling the chemistry on the ...

  3. A user-friendly, graphical interface for the Monte Carlo neutron optics code MCLIB

    SciTech Connect (OSTI)

    Thelliez, T.; Daemen, L.; Hjelm, R.P. [Los Alamos National Lab., NM (United States); Seeger, P.A. [Seeger (Phil A.), Los Alamos, NM (United States)

    1995-12-01T23:59:59.000Z

    The authors describe a prototype of a new user interface for the Monte Carlo neutron optics simulation program MCLIB. At this point in its development the interface allows the user to define an instrument as a set of predefined instrument elements. The user can specify the intrinsic parameters of each element, its position and orientation. The interface then writes output to the MCLIB package and starts the simulation. The present prototype is an early development stage of a comprehensive Monte Carlo simulations package that will serve as a tool for the design, optimization and assessment of performance of new neutron scattering instruments. It will be an important tool for understanding the efficacy of new source designs in meeting the needs of these instruments.

  4. A Monte Carlo simulation for kinetic chemotaxis models: an application to the traveling population wave

    E-Print Network [OSTI]

    Yasuda, Shugo

    2015-01-01T23:59:59.000Z

    A Monte Carlo simulation for the chemotactic bacteria is developed on the basis of the kinetic modeling, i.e., the Boltzmann transport equation, and applied to the one-dimensional traveling population wave in a micro channel.In this method, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to solve the macroscopic transport of the chemical cues in the field. The simulation method can successfully reproduce the traveling population wave of bacteria which was observed experimentally. The microscopic dynamics of bacteria, e.g., the velocity autocorrelation function and velocity distribution function of bacteria, are also investigated. It is found that the bacteria which form the traveling population wave create quasi-periodic motions as well as a migratory movement along with the traveling population wave. Simulations are also performed with changing the sensitivity and modulation parameters in the response function of bacteria. It is found th...

  5. MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package

    E-Print Network [OSTI]

    Lin, Jiao Y Y; Granroth, Garrett E; Abernathy, Douglas L; Lumsden, Mark D; Winn, Barry; Aczel, Adam A; Aivazis, Michael; Fultz, Brent

    2015-01-01T23:59:59.000Z

    MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering experiments. By adopting modern software engineering practices such as using composite and visitor design patterns for representing and accessing neutron scatterers, and using recursive algorithms for multiple scattering, MCViNE is flexible enough to handle sophisticated neutron scattering problems including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can take advantage of simulation components in linear-chain-based MC ray tracing packages widely used in instrument design and optimization, as well as NumPy-based components that make prototypes useful and easy to develop. These developments have enabled us to carry out detailed simulations of neutron scatteri...

  6. Monte Carol-Based Dosimetry of Beta-Emitters for Intravascular Brachytherapy

    SciTech Connect (OSTI)

    Choi, C.K.

    2002-06-25T23:59:59.000Z

    Monte Carlo simulations for radiation dosimetry and the experimental verifications of the simulations have been developed for the treatment geometry of intravascular brachytherapy, a form of radionuclide therapy for occluded coronary disease (restenosis). Monte Carlo code, MCNP4C, has been used to calculate the radiation dose from the encapsulated array of B-emitting seeds (Sr/Y-source train). Solid water phantoms have been fabricated to measure the dose on the radiochromic films that were exposed to the beta source train for both linear and curved coronary vessel geometries. While the dose difference for the 5-degree curved vessel at the prescription point of f+2.0 mm is within the 10% guideline set by the AAPM, however, the difference increased dramatically to 16.85% for the 10-degree case which requires additional adjustment for the acceptable dosimetry planning. The experimental dose measurements agree well with the simulation results

  7. Using Markov chain Monte Carlo methods for estimating parameters with gravitational radiation data

    E-Print Network [OSTI]

    Nelson Christensen; Renate Meyer

    2001-02-05T23:59:59.000Z

    We present a Bayesian approach to the problem of determining parameters for coalescing binary systems observed with laser interferometric detectors. By applying a Markov Chain Monte Carlo (MCMC) algorithm, specifically the Gibbs sampler, we demonstrate the potential that MCMC techniques may hold for the computation of posterior distributions of parameters of the binary system that created the gravity radiation signal. We describe the use of the Gibbs sampler method, and present examples whereby signals are detected and analyzed from within noisy data.

  8. Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo

    SciTech Connect (OSTI)

    Motta, M.; Galli, D. E.; Vitali, E. [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy)] [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, via Bonomea 265, 34136 Trieste (Italy)] [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, via Bonomea 265, 34136 Trieste (Italy)

    2014-01-14T23:59:59.000Z

    The phaseless Auxiliary Field Quantum Monte Carlo (AFQMC) method provides a well established approximation scheme for accurate calculations of ground state energies of many-fermions systems. Here we address the possibility of calculating imaginary time correlation functions with the phaseless AFQMC. We give a detailed description of the technique and test the quality of the results for static properties and imaginary time correlation functions against exact values for small systems.

  9. The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units

    SciTech Connect (OSTI)

    Hall, Clifford [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Ji, Weixiao [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)] [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Blaisten-Barojas, Estela, E-mail: blaisten@gmu.edu [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)

    2014-02-01T23:59:59.000Z

    We present a CPU–GPU system for runtime acceleration of large molecular simulations using GPU computation and memory swaps. The memory architecture of the GPU can be used both as container for simulation data stored on the graphics card and as floating-point code target, providing an effective means for the manipulation of atomistic or molecular data on the GPU. To fully take advantage of this mechanism, efficient GPU realizations of algorithms used to perform atomistic and molecular simulations are essential. Our system implements a versatile molecular engine, including inter-molecule interactions and orientational variables for performing the Metropolis Monte Carlo (MMC) algorithm, which is one type of Markov chain Monte Carlo. By combining memory objects with floating-point code fragments we have implemented an MMC parallel engine that entirely avoids the communication time of molecular data at runtime. Our runtime acceleration system is a forerunner of a new class of CPU–GPU algorithms exploiting memory concepts combined with threading for avoiding bus bandwidth and communication. The testbed molecular system used here is a condensed phase system of oligopyrrole chains. A benchmark shows a size scaling speedup of 60 for systems with 210,000 pyrrole monomers. Our implementation can easily be combined with MPI to connect in parallel several CPU–GPU duets. -- Highlights: •We parallelize the Metropolis Monte Carlo (MMC) algorithm on one CPU—GPU duet. •The Adaptive Tempering Monte Carlo employs MMC and profits from this CPU—GPU implementation. •Our benchmark shows a size scaling-up speedup of 62 for systems with 225,000 particles. •The testbed involves a polymeric system of oligopyrroles in the condensed phase. •The CPU—GPU parallelization includes dipole—dipole and Mie—Jones classic potentials.

  10. Monte Carlo Solutions for Selected Problems in Gamma-Ray Spectrometry and Nuclear Activation Analysis

    SciTech Connect (OSTI)

    Sima, Octavian [Physics Department, University of Bucharest, Bucharest-Magurele, POBoxMG-11 RO-077125 (Romania)

    2008-08-14T23:59:59.000Z

    A comprehensive calibration of gamma-ray spectrometers cannot be obtained purely on experimental basis. Problems like self-attenuation effects, coincidence-summing effects and non-uniform source distribution (resulting e.g. from neutron self-shielding in NAA) can be efficiently solved by Monte Carlo simulation. The application of the GESPECOR code to these problems is presented and the associated uncertainty is discussed.

  11. The role of diagonalization within a diagonalization/Monte Carlo scheme

    E-Print Network [OSTI]

    Dean Lee

    2000-10-31T23:59:59.000Z

    We discuss a method called quasi-sparse eigenvector diagonalization which finds the most important basis vectors of the low energy eigenstates of a quantum Hamiltonian. It can operate using any basis, either orthogonal or non-orthogonal, and any sparse Hamiltonian, either Hermitian, non-Hermitian, finite-dimensional, or infinite-dimensional. The method is part of a new computational approach which combines both diagonalization and Monte Carlo techniques.

  12. Radiative transfer in the earth's atmosphere-ocean system using Monte Carlo techniques

    E-Print Network [OSTI]

    Bradley, Paul Andrew

    1987-01-01T23:59:59.000Z

    TRANSFER PROBLEM MONTE CARLO METHOD Assumptions of the Model Photon Pathlength Emulation Techniques Sampling Scattering Functions: Angles and Probabilities Emulation of an Interface Computing the Radiance by Statistical Estimation Determination... of Direction Cosines After Scattering Flux Estimation into Detectors Determination of a New Scattering Point Photon Trajectories Direct Flux and Radiance From the Ocean Bottonr Accounting for Multiple Orders of Scattering With the Bottom Computation...

  13. Calculation of shielding door thicknesses for radiation therapy facilities using the ITS Monte Carlo program

    SciTech Connect (OSTI)

    Biggs, P.J. (Department of Radiation Oncology, Massachusetts General Hospital, Harvard Medical School, Boston (United States))

    1991-10-01T23:59:59.000Z

    Shielding calculations for door thicknesses for megavoltage radiotherapy facilities with mazes are generally straightforward. To simplify the calculations, the standard formalism adopts several approximations relating to the average beam path, scattering coefficients, and the mean energy of the spectrum of scattered radiation. To test the accuracy of these calculations, the Monte Carlo program, ITS, was applied to this problem by determining the dose and energy spectrum of the radiation at the door for 4- and 10-MV bremsstrahlung beams incident on a phantom at isocenter. This was performed for mazes, one termed 'standard' and the other a shorter maze where the primary beam is incident on the wall adjacent to the door. The peak of the photon-energy spectrum at the door was found to be the same for both types of maze, independent of primary beam energy, and also, in the case of the conventional maze, of the primary beam orientation. The spectrum was harder for the short maze and for 10 MV vs. 4 MV. The thickness of the lead door for a short maze configuration was 1.5 cm for 10 MV and 1.2 cm for 4 MV vs. approximately less than 1 mm for a conventional maze. For the conventional maze, the Monte Carlo calculation predicts the dose at the door to be lower than given by NCRP 49 and NCRP 51 by about a factor of 2 at 4 MV but to be the same at 10 MV. For the short maze, the Monte Carlo predicts the dose to be a factor of 3 lower for 4 MV and about a factor of 1.5 lower for 10 MV. Experimental results support the Monte Carlo findings for the short maze.

  14. Application of diffusion Monte Carlo to materials dominated by van der Waals interactions

    SciTech Connect (OSTI)

    Benali, Anouar [Argonne National Laboratory (ANL); Shulenburger, Luke [Sandia National Laboratory (SNL); Romero, Nichols [Argonne National Laboratory (ANL); Kim, Jeongnim [ORNL; Von Lilienfeld, Anatole [University of Basel

    2014-01-01T23:59:59.000Z

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  15. Monte Carlo Studies of the CALICE AHCAL Tiles Gaps and Non-uniformities

    E-Print Network [OSTI]

    Felix Sefkow; Angela Lucaci-Timoce

    2010-06-18T23:59:59.000Z

    The CALICE analog HCAL is a highly granular calorimeter, proposed for the International Linear Collider. It is based on scintillator tiles, read out by silicon photomultipliers (SiPMs). The effects of gaps between the calorimeter tiles, as well as the non-uniform response of the tiles, in view of the impact on the energy resolution, are studied in Monte Carlo events. It is shown that these type of effects do not have a significant influence on the measurement of hadron showers.

  16. DistillationTheory.fm 2 September 1999 Distillation Theory.

    E-Print Network [OSTI]

    Skogestad, Sigurd

    1 DistillationTheory.fm 2 September 1999 Distillation Theory. by Ivar J. Halvorsen and Sigurd, Norway #12;2 DistillationTheory.fm 2 September 1999 Table of Contents Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . 8 Material Balance on a Distillation Stage

  17. M-Theory and Maximally Supersymmetric Gauge Theories

    E-Print Network [OSTI]

    Neil Lambert

    2012-05-21T23:59:59.000Z

    In this informal review for non-specalists we discuss the construction of maximally supersymmetric gauge theories that arise on the worldvolumes branes in String Theory and M-Theory. Particular focus is made on the relatively recent construction of M2-brane worldvolume theories. In a formal sense, the existence of these quantum field theories can be viewed as predictions of M-Theory. Their construction is therefore a reinforcement of the ideas underlying String Theory and M-Theory. We also briefly discuss the six-dimensional conformal field theory that is expected to arise on M5-branes. The construction of this theory is not only an important open problem for M-Theory but also a significant challenge to our current understanding of quantum field theory more generally.

  18. TXSAMC (transport cross sections from applied Monte Carlo): a new tool for generating shielded multigroup cross sections 

    E-Print Network [OSTI]

    Hiatt, Matthew Torgerson

    2009-06-02T23:59:59.000Z

    This thesis describes a tool called TXSAMC (Transport Cross Sections from Applied Monte Carlo) that produces shielded and homogenized multigroup cross sections for small fast reactor systems. The motivation for this tool comes from a desire...

  19. Liquid-Liquid Phase Transition in Confined Water: A Monte Carlo Study Martin Meyer and H. Eugene Stanley*

    E-Print Network [OSTI]

    Stanley, H. Eugene

    Liquid-Liquid Phase Transition in Confined Water: A Monte Carlo Study Martin Meyer and H. Eugene Stanley* Center for Polymer Studies and Department of Physics, Boston UniVersity, Boston, Massachusetts

  20. Monte Carlo depletion calculations using VESTA 2.1 new features and perspectives

    SciTech Connect (OSTI)

    Haeck, W.; Cochet, B.; Aguiar, L. [Institut de Radioprotection et de Surete Nucleaire IRSN, BP 17, 92262 Fontenay-aux-Roses Cedex (France)

    2012-07-01T23:59:59.000Z

    VESTA is a Monte Carlo depletion interface code that is currently under development at IRSN. With VESTA, the emphasis lies on both accuracy and performance, so that the code will be capable of providing accurate and complete answers in an acceptable amount of time compared to other Monte Carlo depletion codes. From its inception, VESTA is intended to be a generic interface code so that it will ultimately be capable of using any Monte-Carlo code or depletion module and that can be tailored to the users needs. A new version of the code (version 2.1.x) will be released in 2012. The most important additions to the code are a burn up dependent isomeric branching ratio treatment to improve the prediction of metastable nuclides such as {sup 242m}Am and the integration of the PHOENIX point depletion module (also developed at IRSN) to overcome some of the limitations of the ORIGEN 2.2 module. The task of extracting and visualising the basic results and also the calculation of physical quantities or other data that can be derived from the basic output provided by VESTA will be the task of the AURORA depletion analysis tool which will be released at the same time as VESTA 2.1.x. The experimental validation database was also extended for this new version and it now contains a total of 35 samples with chemical assay data and 34 assembly decay heat measurements. (authors)

  1. Nonequilibrium candidate Monte Carlo: A new tool for efficient equilibrium simulation

    SciTech Connect (OSTI)

    Nilmeier, Jerome P.; Crooks, Gavin E.; Minh, David D. L.; Chodera, John D.

    2011-11-08T23:59:59.000Z

    Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.

  2. Spatial homogenization of thermal feedback regions in Monte Carlo reactor calculations

    SciTech Connect (OSTI)

    Hanna, B. R.; Gill, D. F.; Griesheimer, D. P. [Bertis Atomic Power Laboratory, Bechtel Marine Propulsion Corporation, P.O. Box 79, West Mifflin, PA 15122 (United States)

    2012-07-01T23:59:59.000Z

    An integrated thermal-hydraulic feedback module has previously been developed for the Monte Carlo transport solver, MC21. The module incorporates a flexible input format that allows the user to describe heat transfer and coolant flow paths within the geometric model at any level of spatial detail desired. The effect that the varying levels of spatial homogenization of thermal regions has on the accuracy of the Monte Carlo simulations is examined in this study. Six thermal feedback mappings are constructed from the same geometric model of the Calvert Cliffs core. The spatial homogenization of the thermal regions is varied, giving each scheme a different level of detail, and the adequacy of the spatial homogenization is determined based on the eigenvalue produced by each Monte Carlo calculation. The purpose of these numerical experiments is to determine the level of detail necessarily to accurately capture the thermal feedback effect on reactivity. Several different core models are considered: axial-flow only, axial and lateral flow, asymmetry due to control rod insertion, and fuel heating (temperature -dependent cross sections). The thermal results generated by the MC21 thermal feedback module are consistent with expectations. Based upon the numerical experiments conducted it is concluded that the amount of spatial detail necessary to accurately capture the feedback effect on reactivity is relatively small. Homogenization at the assembly level for the Calvert Cliffs PWR model results in a similar power defect to that calculated with individual pin-cells modeled as explicit thermal regions. (authors)

  3. Monte Carlo Study of Patchy Nanostructures Self-Assembled from a Single Multiblock Chain

    E-Print Network [OSTI]

    Jakub Krajniak; Michal Banaszak

    2014-10-15T23:59:59.000Z

    We present a lattice Monte Carlo simulation for a multiblock copolymer chain of length N=240 and microarchitecture $(10-10)_{12}$.The simulation was performed using the Monte Carlo method with the Metropolis algorithm. We measured average energy, heat capacity, the mean squared radius of gyration, and the histogram of cluster count distribution. Those quantities were investigated as a function of temperature and incompatibility between segments, quantified by parameter {\\omega}. We determined the temperature of the coil-globule transition and constructed the phase diagram exhibiting a variety of patchy nanostructures. The presented results yield a qualitative agreement with those of the off-lattice Monte Carlo method reported earlier, with a significant exception for small incompatibilities,{\\omega}, and low temperatures, where 3-cluster patchy nanostructures are observed in contrast to the 2-cluster structures observed for the off-lattice $(10-10)_{12}$ chain. We attribute this difference to a considerable stiffness of lattice chains in comparison to that of the off-lattice chains.

  4. Magnetic stratigraphy and biostratigraphy of the Piacenzian (Upper Pliocene) at Monte San Nicola (Sicily)

    SciTech Connect (OSTI)

    Channell, J.E.T.; Sprovieri, R.; Di Stefano, E.

    1985-01-01T23:59:59.000Z

    During the Neogene, the Mediterranean was a rather unique biogeographic province. For this reason, first and last occurrences of Neogene species recorded in the Mediterranean region may not be synchronous with those recorded in the open oceans. This has important implications as most of the Neogene stage boundaries are defined on the basis of Mediterranean type sections. The most direct way to determine the relative timing of Mediterranean and open ocean datums is through correlation with the polarity time scale. Such correlations are not available for the Mediterranean Pliocene. The Trubi pelagic limestones and Monte narbone marls which characterize the SicilianPliocene are not ideal for magnetic stratigraphy due to weak remnant intensities and an ubiquitous normal polarity overprint. However, at Monte San Nicola, a magnetic stratigraphy has been resolved by stepwise demagnetization in small temperature increments. The upper and lower bounds of the Gauss Epoch, and the Mammoth and Kaena polarity events can be correlated to well defined planktonic foraminiferal and calcareous nannofossil datums. Hence the synchronism of these datums between the Mediterranean and the open ocean can be tested. The most notable discrepancy is in the last occurrence of G. margaritae which occurs at the base of the Gauss in most open marine sections, but is found at the top of the Gilbert at Monte San Nicola.

  5. Set theory and physics

    SciTech Connect (OSTI)

    Svozil, K. [Univ. of Technology, Vienna (Austria)

    1995-11-01T23:59:59.000Z

    Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.

  6. A Monte-Carlo Method without Grid to Compute the Exchange Coefficient in the Double Porosity Model

    E-Print Network [OSTI]

    Boyer, Edmond

    Classification: 76S05 (65C05 76M35) Published in Monte Carlo Methods Appl.. 8:2, 129­147, 2002 Archives, links Methods and Applications 8, 2 (2002) 129-147" #12;F. Campillo and A. Lejay / A Monte Carlo Method witouth consists in transforming (1) into a system: m Pm t = a-Pm - (Pm - Pf), m = Meas(m) Meas() f Pf t = a

  7. Hamilton-Jacobi Theory in k-Symplectic Field Theories

    E-Print Network [OSTI]

    M. De LeÓn; D. MartÍn De Diego; J. C. Marrero; M. Salgado; S. Vilariño

    2010-05-10T23:59:59.000Z

    In this paper we extend the geometric formalism of Hamilton-Jacobi theory for Mechanics to the case of classical field theories in the k-symplectic framework.

  8. Data Modeling and Theory Construction

    E-Print Network [OSTI]

    Jan de Leeuw

    2011-01-01T23:59:59.000Z

    MODELING AND THEORY CONSTRUCTION F. Suppe. The Structure ofMODELING AND THEORY CONSTRUCTION JAN DE LEEUW This paper wasMODELING AND THEORY CONSTRUCTION F????? 1. The Scientist

  9. STATISTICAL MECHANICS AND FIELD THEORY

    E-Print Network [OSTI]

    Samuel, S.A.

    2010-01-01T23:59:59.000Z

    York. K. Bardakci, Field Theory for Solitons, II, BerkeleyFart I Applications of Field Theory Methods to StatisticalStatistical Mechanics to Field Theory Chapter IV The Grand

  10. Radiation doses in cone-beam breast computed tomography: A Monte Carlo simulation study

    SciTech Connect (OSTI)

    Yi Ying; Lai, Chao-Jen; Han Tao; Zhong Yuncheng; Shen Youtao; Liu Xinming; Ge Shuaiping; You Zhicheng; Wang Tianpeng; Shaw, Chris C. [Department of Imaging Physics, University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States)

    2011-02-15T23:59:59.000Z

    Purpose: In this article, we describe a method to estimate the spatial dose variation, average dose and mean glandular dose (MGD) for a real breast using Monte Carlo simulation based on cone beam breast computed tomography (CBBCT) images. We present and discuss the dose estimation results for 19 mastectomy breast specimens, 4 homogeneous breast models, 6 ellipsoidal phantoms, and 6 cylindrical phantoms. Methods: To validate the Monte Carlo method for dose estimation in CBBCT, we compared the Monte Carlo dose estimates with the thermoluminescent dosimeter measurements at various radial positions in two polycarbonate cylinders (11- and 15-cm in diameter). Cone-beam computed tomography (CBCT) images of 19 mastectomy breast specimens, obtained with a bench-top experimental scanner, were segmented and used to construct 19 structured breast models. Monte Carlo simulation of CBBCT with these models was performed and used to estimate the point doses, average doses, and mean glandular doses for unit open air exposure at the iso-center. Mass based glandularity values were computed and used to investigate their effects on the average doses as well as the mean glandular doses. Average doses for 4 homogeneous breast models were estimated and compared to those of the corresponding structured breast models to investigate the effect of tissue structures. Average doses for ellipsoidal and cylindrical digital phantoms of identical diameter and height were also estimated for various glandularity values and compared with those for the structured breast models. Results: The absorbed dose maps for structured breast models show that doses in the glandular tissue were higher than those in the nearby adipose tissue. Estimated average doses for the homogeneous breast models were almost identical to those for the structured breast models (p=1). Normalized average doses estimated for the ellipsoidal phantoms were similar to those for the structured breast models (root mean square (rms) percentage difference=1.7%; p=0.01), whereas those for the cylindrical phantoms were significantly lower (rms percentage difference=7.7%; p<0.01). Normalized MGDs were found to decrease with increasing glandularity. Conclusions: Our results indicate that it is sufficient to use homogeneous breast models derived from CBCT generated structured breast models to estimate the average dose. This investigation also shows that ellipsoidal digital phantoms of similar dimensions (diameter and height) and glandularity to actual breasts may be used to represent a real breast to estimate the average breast dose with Monte Carlo simulation. We have also successfully demonstrated the use of structured breast models to estimate the true MGDs and shown that the normalized MGDs decreased with the glandularity as previously reported by other researchers for CBBCT or mammography.

  11. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory ALS Evidence Confirms Combustion Theory Print Wednesday, 22 October 2014 11:43 Researchers recently uncovered the first step in the process...

  12. Preemption Games: Theory and Experiment*

    E-Print Network [OSTI]

    Anderson, Steven T; Friedman, Daniel; Oprea, Ryan

    2008-01-01T23:59:59.000Z

    of Investment: Extensions of Real Options Theory and Timingand Perraudin, W. , 2003, “Real options and preemption underand the theory of real options. We also characterize simpler

  13. Theories of team agency 

    E-Print Network [OSTI]

    Gold, Natalie; Sugden, Robert

    2007-01-01T23:59:59.000Z

    In decision theory, it is almost universally presupposed that agency is invested in individuals: each person acts on her own preferences and beliefs. A person’s preferences may take account of the effects of her actions on ...

  14. Nonsymmetric Gravitational Theory

    E-Print Network [OSTI]

    J. W. Moffat

    1994-11-10T23:59:59.000Z

    A new version of nonsymmetric gravitational theory is presented. The field equations are expanded about the Minkowski metric, giving in lowest order the linear Einstein field equations and massive Proca field equations for the antisymmetric field $g_{[\\mu\

  15. Abstracting over Semantic Theories 

    E-Print Network [OSTI]

    Holt, Alexander G B

    The topic of this thesis is abstraction over theories of formal semantics for natural language.It is motivated by the belief that a metatheoretical perspective can contribute both to a better theoretical understanding of ...

  16. Double field theory

    E-Print Network [OSTI]

    Hull, Chris

    The zero modes of closed strings on a torus — the torus coordinates plus dual coordinates conjugate to winding number — parameterize a doubled torus. In closed string field theory, the string field depends on all zero-modes ...

  17. Three Field Theory

    E-Print Network [OSTI]

    viii Contents. Three Field Theory. 87—89. 90—95. 96—97. 98—107. 108—114. 115—121. De?nition and examples of ?eld structure 67. Vector spaces, bases ...

  18. Domain Theory Pouya Larjani

    E-Print Network [OSTI]

    Carette, Jacques

    =y ubA={xP| aA ax} #12;More Order Theory Suprema and infima: ­ x is sup(A) (join) if it is the minimal for types Representation of partial/incomplete data {Dana Scott, 1970} #12;Order Theory Partially element of the upper bound on A. ­ inf (meet) is maximal of lower bound Lattice: if sup and inf exist

  19. Constructor Theory of Life

    E-Print Network [OSTI]

    Chiara Marletto

    2014-11-04T23:59:59.000Z

    Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the sophisticated adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, and has not been developed, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end I apply Constructor Theory's new mode of explanation to provide an exact formulation of the appearance of design, of no-design laws, and of the logic of self-reproduction and natural selection, within fundamental physics. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterisation in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a "vehicle" constituting, together with the replicator, a self-reproducer.

  20. Surface tension of isotropic-nematic interfaces: Fundamental Measure Theory for hard spherocylinders

    E-Print Network [OSTI]

    René Wittmann; Klaus Mecke

    2014-03-10T23:59:59.000Z

    A fluid constituted of hard spherocylinders is studied using a density functional theory for non-spherical hard particles, which can be written as a function of weighted densities. This is based on an extended deconvolution of the Mayer $f$-function for arbitrarily shaped convex hard bodies in tensorial weight functions, which depend each only on the shape and orientation of a single particle. In the course of an examination of the isotropic- nematic interface at coexistence the functional is applied to anisotropic and inhomogeneous problems for the first time. We find good qualitative agreement with other theoretical predictions and also with Monte-Carlo simulations.