Sample records for theory dft monte

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

    E-Print Network [OSTI]

    . . . . . . . . 9 2009 #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory) % Lattice-Boltzmann (LBM) #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT) Simulated Annealing (SA) Monte Carlo &$ ' ' (GCMC

  2. Density Functional Theory (DFT) Rob Parrish

    E-Print Network [OSTI]

    Sherrill, David

    Density Functional Theory (DFT) Rob Parrish robparrish@gmail.com 1 #12;Agenda · The mechanism Easy to do this Why? Because of Hermitian Operators: Kinetic Energy Density: #12;Density Functional The density completely defines the observable state of the system: The way in which it does so (the functional

  3. KH Computational Physics-2009 Density Functional Theory (DFT) Density Functional Theory

    E-Print Network [OSTI]

    Haule, Kristjan

    KH Computational Physics- 2009 Density Functional Theory (DFT) Density Functional Theory of interacting particles. Kristjan Haule, 2009 ­2­ #12;KH Computational Physics- 2009 Density Functional Theory functional of n. Kristjan Haule, 2009 ­3­ #12;KH Computational Physics- 2009 Density Functional Theory (DFT

  4. Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy

    E-Print Network [OSTI]

    Grossman, Jeffrey C.

    We analyze the density-functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies ...

  5. MiniDFT

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

    MiniDFT MiniDFT Description MiniDFT is a plane-wave denstity functional theory (DFT) mini-app for modeling materials. Given an set of atomic coordinates and pseudopotentials,...

  6. Ions in solution: Density corrected density functional theory (DC-DFT)

    SciTech Connect (OSTI)

    Kim, Min-Cheol; Sim, Eunji, E-mail: esim@yonsei.ac.kr [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of)] [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States)] [Department of Chemistry, University of California, Irvine, California 92697 (United States)

    2014-05-14T23:59:59.000Z

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HOCl{sup ?} and HOH{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  7. The many-body problem A solution: DFT HK theorems KS scheme Summary Key concepts in Density Functional Theory (I)

    E-Print Network [OSTI]

    Botti, Silvana

    's University, Belfast Key concepts in Density Functional Theory (I) Silvana Botti #12;The many-body problem concepts in Density Functional Theory (I) Silvana Botti #12;The many-body problem A solution: DFT HK theorems KS scheme Summary Outline 1 The many-body problem 2 A solution: Density Functional Theory 3

  8. Generalization of internal Density Functional Theory and Kohn-Sham scheme to multicomponent systems, and link with traditional DFT

    E-Print Network [OSTI]

    Jeremie Messud

    2011-11-21T23:59:59.000Z

    We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as molecules where the nuclei are treated explicitely, atomic nuclei and mix of 3He and 4He droplets), where the fundamental translational symmetry has been treated correctly. The main difference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. A large part of the paper is dedicated to the application to molecules, which permits among other to clarify the approximations that underly traditional DFT.

  9. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    SciTech Connect (OSTI)

    Escudero, Daniel, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de; Thiel, Walter, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de [Max-Planck-Institut fr Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mlheim an der Ruhr (Germany)] [Max-Planck-Institut fr Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mlheim an der Ruhr (Germany)

    2014-05-21T23:59:59.000Z

    We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup ?}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4?}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.

  10. 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 (KohnSham 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 KohnSham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.

  11. 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 in practical Kohn-Sham (KS) density functional theory (DFT) calculations is that it yields the wrong order-DFT, but with different levels of corrections to the exchange-correlation functional. Kohn-Sham density functional theory

  12. http://chem.ps.uci.edu/~kieron/dft/book/ The ABC of DFT

    E-Print Network [OSTI]

    Burke, Kieron

    . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53 II Basics 55 6 Density functional theory 57 6.1 One electron1 http://chem.ps.uci.edu/~kieron/dft/book/ The ABC of DFT Kieron Burke and friends Department.6 Questions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 2 Functionals 27 2

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8 -3EutecticMinding the GapTheA SearchMiniDFT

  18. A Numerical Simulation of Thermal and Electrical Properties of Nano-fiber Network Polymer Composites Using Percolation Theory and Monte Carlo Method

    E-Print Network [OSTI]

    Gu, Heng

    2010-01-14T23:59:59.000Z

    by winding continuous fiber on a spinning mold (mandrel) with high-speed, computer-programmed precision, injecting liquid resin as the part is formed, and then curing the resin. This process is used for forming rocket motor casings; spherical containers... 2.1 Percolation theory and Monte Carlo method ................................. 13 2.2 Model generation............................................................................ 16 2.3 Connection criteria...

  19. 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...

  20. 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.

  1. 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.

  2. Monte Carlo fundamentals

    SciTech Connect (OSTI)

    Brown, F.B.; Sutton, T.M.

    1996-02-01T23:59:59.000Z

    This report is composed of the lecture notes from the first half of a 32-hour graduate-level course on Monte Carlo methods offered at KAPL. These notes, prepared by two of the principle developers of KAPL`s RACER Monte Carlo code, cover the fundamental theory, concepts, and practices for Monte Carlo analysis. In particular, a thorough grounding in the basic fundamentals of Monte Carlo methods is presented, including random number generation, random sampling, the Monte Carlo approach to solving transport problems, computational geometry, collision physics, tallies, and eigenvalue calculations. Furthermore, modern computational algorithms for vector and parallel approaches to Monte Carlo calculations are covered in detail, including fundamental parallel and vector concepts, the event-based algorithm, master/slave schemes, parallel scaling laws, and portability issues.

  3. 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

  4. Density Functional Theory Approach to Nuclear Fission

    E-Print Network [OSTI]

    N. Schunck

    2013-01-20T23:59:59.000Z

    The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.

  5. Density Functional Theory for Superconductors

    E-Print Network [OSTI]

    Gross, E.K.U.

    Density Functional Theory for Superconductors LATHIOTAKIS, A. MARQUES, 1,2,3 LU DERS, L. FAST, 2004 words: theory superconductors; density functional theory; critical temperature; exchange matter physics theoretical chemistry is density functional theory (DFT). foundations were established mid

  6. 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...

  7. Density Functional Theory applied to the solid state...

    E-Print Network [OSTI]

    Adler, Joan

    Density Functional Theory applied to the solid state... An introduction to VASP Jeremie Zaffran 2nd Marom (PhD) #12;Contents I- DFT and its functionals A. On the density functional theory... B #12;I- DFT and its functionals #12;I-DFT and its functionals A- On the density functional theory Why

  8. Near quantitative agreement of model free DFT- MD predictions...

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

    Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly Near quantitative agreement of model free DFT- MD...

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Screened Hybrid and DFT + U Studies of the Structural, Electronic...

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

    Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8. Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical...

  15. Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2106)

    E-Print Network [OSTI]

    Chu, Shih-I; Tong, Xiao-Min

    1998-02-01T23:59:59.000Z

    We present a self-interaction-free relativistic density-functional theory (DFT). The theory is based on the extension of our recent nonrelativistic DFT treatment with optimized effective potential (OEP) and self-interaction ...

  16. 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, ...

  17. Charge transport, configuration interaction and Rydberg states under density functional theory

    E-Print Network [OSTI]

    Cheng, Chiao-Lun

    2008-01-01T23:59:59.000Z

    Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited ...

  18. DFT investigation on the electronic structure of Faujasite

    SciTech Connect (OSTI)

    Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian; Buimaga-Iarinca, Luiza [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

    We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed for describing atomic charge distribution in the chosen systems.

  19. 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.

  20. ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY

    E-Print Network [OSTI]

    Wang, Yan Alexander

    Chapter 5 ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY Yan Alexander Wang and Emily A Theory (DFT), there was the Thomas-Fermi (TF) model, which uses the electron density ¢¡ r£ (a function-dependent DFT Density-Functional Theory DI density-independent DM1 first-order reduced density matrix EDF energy

  1. Benchmark density functional theory calculations for nanoscale conductance

    E-Print Network [OSTI]

    Thygesen, Kristian

    Benchmark density functional theory calculations for nanoscale conductance M. Strange,a I. S. The transmission functions are calculated using two different density functional theory methods, namely state density functional theory DFT . The resulting NEGF- DFT formalism provides a numerically efficient

  2. 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...

  3. 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...

  4. The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

    SciTech Connect (OSTI)

    Wills, John M [Los Alamos National Laboratory; Mattsson, Ann E [Sandia National Laboratories

    2012-06-06T23:59:59.000Z

    Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

  5. Functional designed to include surface effects in self-consistent density functional theory R. Armiento1,

    E-Print Network [OSTI]

    Armiento, Rickard

    Functional designed to include surface effects in self-consistent density functional theory R 2005 We design a density-functional-theory DFT exchange-correlation functional that enables an accurate density functional theory1 DFT is a method for electronic structure calculations of unparalleled

  6. Advances in Quantum Chemistry, 43, 95-117 (2003) Differentiability in density-functional theory

    E-Print Network [OSTI]

    Lindgren, Ingvar

    Advances in Quantum Chemistry, 43, 95-117 (2003) Differentiability in density-functional theory in density-functional theory (DFT) is investigated, and it is shown that the so-called Levy- Lieb functional The differentiability of density functionals is of fundamental importance in Density-Functional Theory (DFT) and forms

  7. Non-periodic finite-element formulation of KohnSham density functional theory

    E-Print Network [OSTI]

    Ortiz, Michael

    Non-periodic finite-element formulation of Kohn­Sham density functional theory Phanish-element formulation for Kohn­Sham density functional theory (KS-DFT). We transform the original variational problem, dislocations and crack tips using density functional theory (DFT) at reasonable computational cost by retaining

  8. Accelerating the convergence of the total energy evaluation in density functional theory calculations

    E-Print Network [OSTI]

    Wang, Yan Alexander

    Accelerating the convergence of the total energy evaluation in density functional theory.1063/1.2821101 I. INTRODUCTION Density functional theory DFT ,1,2 one of the most widely used first functional theory OO-DFT B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 2006 is that the second

  9. Density Functional Theory for Superconductors

    E-Print Network [OSTI]

    Gross, E.K.U.

    Density Functional Theory for Superconductors N. N. LATHIOTAKIS,1,2 M. A. L. MARQUES,1,2,3 M. LU; density functional theory; critical temperature; exchange and correlation; phonon and theoretical chemistry is density functional theory (DFT). Its foundations were established in the mid-1960s

  10. 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...

  11. 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,...

  12. 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.

  13. Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances

    E-Print Network [OSTI]

    Chu, Shih-I

    Density-functional theory with optimized effective potential and self-interaction correction-interaction-free density-functional theory DFT for the treatment of both the static prop- erties of the ground states and Sham 2 , the density-functional theory DFT has undergone significant theoretical and computational ad

  14. Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel Neuhauser2,

    E-Print Network [OSTI]

    Baer, Roi

    Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel within density functional theory (DFT) which spawns a class of approximations leading to correct long.043002 PACS numbers: 31.15.Ew, 31.15.Ne, 31.25.Eb, 71.15.Mb Density functional theory (DFT) [1,2] is an in

  15. Self-assembly of patchy particles into polymer chains: A parameter-free comparison between Wertheim theory and Monte Carlo simulation

    E-Print Network [OSTI]

    Sciortino, Francesco

    Self-assembly of patchy particles into polymer chains: A parameter-free comparison between Wertheim theory. This comparison offers a unique framework for the analytic prediction of the properties of self-assembling this basic form of self-assembly energy per particle, order parameter or average fraction of particles

  16. Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures

    E-Print Network [OSTI]

    Song, Xueyu

    Fundamental measure density functional theory studies on the freezing of binary hard are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation. INTRODUCTION Density functional theory DFT became a practical the- oretical tool for the calculation

  17. Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations

    E-Print Network [OSTI]

    Ceder, Gerbrand

    obvious. In this paper, we show by means of density functional theory DFT calcula- tions that a rationalUnderstanding the NMR shifts in paramagnetic transition metal oxides using density functional functional theory DFT calculations in the generalized gradient approximation. For each compound, we calculate

  18. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-03-11T23:59:59.000Z

    We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained using EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.

  19. (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.

  20. 1318 Brazilian Journal of Physics, vol. 36, no. 4A, December, 2006 A Bird's-Eye View of Density-Functional Theory

    E-Print Network [OSTI]

    Wu, Zhigang

    of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language of the many excellent more technical reviews available in the literature. Keywords: Density-functional theory of the Brazilian Physical So- ciety [1]. The main text is a description of density-functional theory (DFT

  1. Density Functional Theory Models for Radiation Damage

    E-Print Network [OSTI]

    Density Functional Theory Models for Radiation Damage S.L. Dudarev EURATOM/CCFE Fusion Association, DFT Abstract Density functional theory models developed over the past decade provide unique phenomena. Density functional theory models have effectively created a new paradigm for the scientific

  2. Analyzing Data Streams by Online DFT Alexander Hinneburg1

    E-Print Network [OSTI]

    Hinneburg, Alexander

    University of Technology, Germany dirk.habich@tu-dresden.de 3 Technical University of Ilmenau, Germany marcel Martin-Luther University of Halle-Wittenberg, Germany hinneburg@informatik.uni-halle.de 2 Dresden DFT lead to a number of interesting applications, e.g., forecasting, clean- ing, and moni

  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. 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.

  5. 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.

  6. 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.

  7. Guideline of Monte Carlo calculation. Neutron/gamma ray transport simulation by Monte Carlo method

    E-Print Network [OSTI]

    2002-01-01T23:59:59.000Z

    This report condenses basic theories and advanced applications of neutron/gamma ray transport calculations in many fields of nuclear energy research. Chapters 1 through 5 treat historical progress of Monte Carlo methods, general issues of variance reduction technique, cross section libraries used in continuous energy Monte Carlo codes. In chapter 6, the following issues are discussed: fusion benchmark experiments, design of ITER, experiment analyses of fast critical assembly, core analyses of JMTR, simulation of pulsed neutron experiment, core analyses of HTTR, duct streaming calculations, bulk shielding calculations, neutron/gamma ray transport calculations of the Hiroshima atomic bomb. Chapters 8 and 9 treat function enhancements of MCNP and MVP codes, and a parallel processing of Monte Carlo calculation, respectively. An important references are attached at the end of this report.

  8. 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.

  9. THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY

    E-Print Network [OSTI]

    Armiento, Rickard

    THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY From Exchange-Correlation Functional Design to the configuration of its electrons. Computer programs based on density functional theory (DFT) can calculate applicable within the field of computational density functional theory. Sammanfattning Att förutsäga

  10. RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM

    E-Print Network [OSTI]

    Engel, Eberhard

    1 Chapter 10 RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM E. Engela a An overview of relativistic density functional theory (RDFT) is presented with special emphasis on its field-Cluster schemes in recent years density functional theory (DFT) still represents the method of choice

  11. 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...

  12. 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

  13. 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

  14. 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

  15. 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. ...

  16. PHYSICAL REVIEW C 77, 064308 (2008) Effective shell model Hamiltonians from density functional theory: Quadrupolar and

    E-Print Network [OSTI]

    Bertsch George F.

    for mapping a self-consistent mean-field theory (also known as density functional theory) onto a shell-state solution of this density functional theory at the Hartree-Fock plus BCS level, an effective shell-consistent mean-field (SCMF) approximation [1], also known as density functional theory (DFT

  17. 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 FermiDirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electronion 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.

  18. 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.

  19. First principles DFT study of dye-sensitized CdS quantum dots

    SciTech Connect (OSTI)

    Jain, Kalpna; Singh, Kh. S. [Department of Physics, D. J. College, Baraut -250611, U.P. (India); Kishor, Shyam, E-mail: shyam387@gmail.com [Department of Chemistry, J. V. College, Baraut -250611, U.P. (India); Josefesson, Ida; Odelius, Michael [Fysikum, Albanova University Center, Stockholm University, S-106 91 Stockholm (Sweden); Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24T23:59:59.000Z

    Dye-sensitized quantum dots (QDs) are considered promising candidates for dye-sensitized solar cells. In order to maximize their efficiency, detailed theoretical studies are important. Here, we report a first principles density functional theory (DFT) investigation of experimentally realized dye - sensitized QD / ligand systems, viz., Cd{sub 16}S{sub 16}, capped with acetate molecules and a coumarin dye. The hybrid B3LYP functional and a 6?311+G(d,p)/LANL2dz basis set are used to study the geometric, energetic and electronic properties of these clusters. There is significant structural rearrangement in all the clusters studied - on the surface for the bare QD, and in the positions of the acetate / dye ligands for the ligated QDs. The density of states (DOS) of the bare QD shows states in the band gap, which disappear on surface passivation with the acetate molecules. Interestingly, in the dye-sensitised QD, the HOMO is found to be localized mainly on the dye molecule, while the LUMO is on the QD, as required for photo-induced electron injection from the dye to the QD.

  20. 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.

  1. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Hanshi; van Dam, Hubertus JJ; Shevlin, S. A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-10-30T23:59:59.000Z

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. Finally, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes shift.

  2. Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction

    E-Print Network [OSTI]

    Lin, Xi

    Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron 2006 A practical computational scheme based on time-dependent density functional theory TDDFT density functional theory22 TDDFT . Density functional theory DFT 23 with the Kohn-Sham reference kinetic

  3. DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis

    SciTech Connect (OSTI)

    Saladino, Alexander C.; Larsen, Sarah C.

    2005-07-15T23:59:59.000Z

    Transition metal and ligand hyperfine coupling constants for paramagnetic vanadium and copper model complexes have been calculated using DFT methods that are available in commercial software packages. Variations in EPR parameters with ligand identity and ligand orientation are two of the trends that have been investigated with DFT calculations. For example, the systematic variation of the vanadium hyperfine coupling constant with orientation for an imidazole ligand in a VO2+ complex has been observed experimentally and has also been reproduced by DFT calculations. Similarly, changes in the vanadium hyperfine coupling constant with ligand binding have been calculated using model complexes and DFT methods. DFT methods were also used to calculate ligand hyperfine coupling constants in transition metal systems. The variation of the proton hyperfine coupling constant with water ligand orientation was investigated for [VO(H2O)5]2+ and the results were used to interpret high resolution EPR data of VO2+-exchanged zeolites. Nitrogen hyperfine and quadrupole coupling constants for VO2+ model complexes were calculated and compared with experimental data. The computational results were used to enhance the interpretation of the EPR data for vanadium-exchanged zeolites which are promising catalytic materials. The implications of the DFT calculations of EPR parameters with respect to catalysis will be discussed

  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. Multicomponent density-functional theory for electrons and nuclei Thomas Kreibich

    E-Print Network [OSTI]

    Gross, E.K.U.

    Multicomponent density-functional theory for electrons and nuclei Thomas Kreibich Institut für a general multicomponent density-functional theory in which electrons and nuclei are treated completely , 71.10. w I. INTRODUCTION Density-functional theory DFT is among the most suc- cessful approaches

  6. On the Floquet formulation of time-dependent density functional theory

    E-Print Network [OSTI]

    On the Floquet formulation of time-dependent density functional theory Neepa T. Maitra *, Kieron by Elsevier Science B.V. Ground-state density functional theory (DFT) [1] has been tremendously successful generalized ground-state density functional theory to time-dependent problems (TDDFT) [4]. TDDFT has become

  7. Electronic Structure: Density Functional Theory S. Kurth, M. A. L. Marques, and E. K. U. Gross

    E-Print Network [OSTI]

    Gross, E.K.U.

    Electronic Structure: Density Functional Theory S. Kurth, M. A. L. Marques, and E. K. U. Gross: July 5, 2003) PACS numbers: 71.15.Mb, 31.15.Ew 1 #12;I. INTRODUCTION Density functional theory (DFT systems becomes prohibitive. A different approach is taken in density functional theory where, instead

  8. Spin-Multiplet Energies from Time-Dependent Density-Functional Theory

    E-Print Network [OSTI]

    Gross, E.K.U.

    Spin-Multiplet Energies from Time-Dependent Density-Functional Theory M. Petersilka and E, density-functional theory (DFT) [1, 2, 3, 4, 5] has enjoyed increas- ing popularity in the #12;eld energies which is based on time-dependent density- functional theory (TDDFT) [26]. In the linear response

  9. Weighted density functional theory of the solvophobic effect Sean X. Sun

    E-Print Network [OSTI]

    Sun, Sean

    Weighted density functional theory of the solvophobic effect Sean X. Sun Department of Chemistry be obtained from experimental data. Using these elements, we construct a spatial density functional theory naturally be cast in a simple picture based on the density functional theory DFT description of liquids

  10. Efficient computation of the coupling matrix in Time-Dependent Density Functional Theory

    E-Print Network [OSTI]

    Lorin, Emmanuel

    Efficient computation of the coupling matrix in Time-Dependent Density Functional Theory Emmanuel arising in time-dependent density functional theory. The two important aspects involved, solution- dopotentials within density functional theory (DFT) [1]. This approach has been used to predict mechanical

  11. Quantum Monte Carlo for

    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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear Security Administration the1 -the Mid-Infrared at 278, 298, and 323 K. |Quantum Field Theory & GravityQuantum

  12. Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

    SciTech Connect (OSTI)

    Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk [Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark); Strange, Mikkel; Solomon, Gemma C. [Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen (Denmark)] [Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen (Denmark)

    2013-11-14T23:59:59.000Z

    We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+?), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, ?, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

  13. 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 ...

  14. Numerical techniques for lattice gauge theories

    SciTech Connect (OSTI)

    Creutz, M.

    1981-02-06T23:59:59.000Z

    The motivation for formulating gauge theories on a lattice is reviewed. Monte Carlo simulation techniques are then discussed for these systems. Finally, the Monte Carlo methods are combined with renormalization group analysis to give strong numerical evidence for confinement of quarks by non-Abelian gauge fields.

  15. Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

    E-Print Network [OSTI]

    Thygesen, Kristian

    -dissipation theorem with time-dependent density- functional theory. The key ingredient is a renormalization scheme be obtained from time- dependent density-functional theory (TDDFT) through the Dyson equation ð? ¼ KS ð? þ KS density-functional theory (DFT), one needs a rather involved approximation for the xc energy in order

  16. PHYSICAL REVIEW B 84, 014103 (2011) Screening for high-performance piezoelectrics using high-throughput density functional theory

    E-Print Network [OSTI]

    Ceder, Gerbrand

    -throughput density functional theory Rickard Armiento,1 Boris Kozinsky,2 Marco Fornari,3 and Gerbrand Ceder1 1-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal-throughput density functional theory19,20 calculations. The last decades have seen a rapid increase of computational

  17. Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid-state linear response

    E-Print Network [OSTI]

    Likos, Christos N.

    Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid the shortcomings of the currently popular density-functional approximate theories to describe 3d freezing distances. S0163-1829 97 04310-5 I. INTRODUCTION The modern density-functional theory DFT , which

  18. in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81

    E-Print Network [OSTI]

    Gross, E.K.U.

    in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81 Springer­Verlag Berlin Heidelberg 1996 Density functional theory of time­dependent phenomena E of density functional theory (DFT) is to describe an interacting many­particle system exclusively

  19. Quasiparticle band structure and density-functional theory: Single-particle excitations and band gaps in lattice models

    E-Print Network [OSTI]

    Hess, Daryl W.

    ARTICLES Quasiparticle band structure and density-functional theory: Single-particle excitations-particle eigenvalues. Without rigorous basis even for the exact density-functional theory , these are often taken, eigenvalues obtained from density-functional theory DFT , and those from a corresponding LDA. Notable among

  20. in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81

    E-Print Network [OSTI]

    Gross, E.K.U.

    in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81 Springer-Verlag Berlin Heidelberg 1996 Density functional theory of time-dependent phenomena E of density functional theory (DFT) is to describe an interacting many-particle system exclusively

  1. Electronic Structure: Density Functional Theory S. Kurth, M.A.L. Marques, and E. K. U. Gross

    E-Print Network [OSTI]

    Gross, E.K.U.

    Electronic Structure: Density Functional Theory S. Kurth, M.A.L. Marques, and E. K. U. Gross: July 5, 2003) PACS numbers: 71.15.Mb, 31.15.Ew 1 #12; I. INTRODUCTION Density functional theory (DFT systems becomes prohibitive. A di#erent approach is taken in density functional theory where, instead

  2. 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)

  3. 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.

  4. 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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Universit 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

  6. Alternative separation of exchange and correlation in density-functional theory R. Armiento*

    E-Print Network [OSTI]

    Armiento, Rickard

    Alternative separation of exchange and correlation in density-functional theory R. Armiento.245120 PACS number s : 71.15.Mb, 31.15.Ew Kohn-Sham KS density-functional theory1 DFT is a successful scheme on this approach by creating and deploying a local-density-approximation-type XC functional. Hence, this work

  7. Density-Functional Theory for Triplet Superconductors K. Capelle E.K.U. Gross

    E-Print Network [OSTI]

    Gross, E.K.U.

    Density-Functional Theory for Triplet Superconductors K. Capelle E.K.U. Gross Institut f Introduction The purpose of this work is to generalize the density-functional theory (DFT) for superur Theoretische Physik Universitat Wurzburg Am Hubland D-97074 Wurzburg Germany Abstract The density-functional

  8. ORBITAL FUNCTIONALS IN STATIC AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

    E-Print Network [OSTI]

    Gross, E.K.U.

    ORBITAL FUNCTIONALS IN STATIC AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY E.K.U. Gross, T-97074 Wurzburg Germany INTRODUCTION Density functional theory (DFT) is among the most powerful quantum statements: 1 #12; 1. The ground-state density n uniquely determines the ground-state wave function [n

  9. PHYSICAL REVIEW B 89, 155112 (2014) Angular momentum dependent orbital-free density functional theory

    E-Print Network [OSTI]

    Florian, Libisch

    -free density functional theory (OFDFT) directly solves for the ground-state electron density. It scales of the Hohenberg- Kohn theorems [1], density functional theory (DFT) has gained vast popularity as an extremelyPHYSICAL REVIEW B 89, 155112 (2014) Angular momentum dependent orbital-free density functional

  10. Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a

    E-Print Network [OSTI]

    Ramachandran, Bala (Ramu)

    Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a Saurabh Singh,a and B by Density Functional Theory (DFT)2 correlation functionals without significant deterioration that a simple one parameter scaling of the dynamical correlation energy estimated by the Density Functional

  11. TEDTTC^/Dft Ris-R-641(pN) Methodology forJustification and

    E-Print Network [OSTI]

    and optimization of protective mea- sures in case of a reactor accident situation with a large release of fissionTEDTTC^/Dft Risø-R-641(pN) Methodology forJustification and Optimization ofProtective Measures: *»***&*> Methodology forJustification and Optimization of Protective Measures Including a Case Study: Protective

  12. Relating Fundamental Chemistry and Smart Materials with DFT Calculations Yashar Yourdshahyan, Ilya Grinberg, Na Sai,

    E-Print Network [OSTI]

    Rappe, Andrew M.

    Relating Fundamental Chemistry and Smart Materials with DFT Calculations Yashar Yourdshahyan, Ilya sought in high-technology applications. Such smart materials are particularly important in dealing with the challenging operating conditions and requirements of military applications. Most smart materials are complex

  13. 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.

  14. Monte Carlo methods in ICF

    SciTech Connect (OSTI)

    Zimmerman, G.B.

    1997-06-24T23:59:59.000Z

    Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ion and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burns nd burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

  15. Parallel Monte Carlo reactor neutronics

    SciTech Connect (OSTI)

    Blomquist, R.N.; Brown, F.B.

    1994-03-01T23:59:59.000Z

    The issues affecting implementation of parallel algorithms for large-scale engineering Monte Carlo neutron transport simulations are discussed. For nuclear reactor calculations, these include load balancing, recoding effort, reproducibility, domain decomposition techniques, I/O minimization, and strategies for different parallel architectures. Two codes were parallelized and tested for performance. The architectures employed include SIMD, MIMD-distributed memory, and workstation network with uneven interactive load. Speedups linear with the number of nodes were achieved.

  16. Atomistic force field for alumina fit to density functional theory

    SciTech Connect (OSTI)

    Sarsam, Joanne [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom) [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Thomas Young Centre, Imperial College London, London SW7 2AZ (United Kingdom); Finnis, Michael W.; Tangney, Paul, E-mail: p.tangney@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom) [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Thomas Young Centre, Imperial College London, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)

    2013-11-28T23:59:59.000Z

    We present a force field for bulk alumina (Al{sub 2}O{sub 3}), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.

  17. 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 KohnSham 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 KohnSham 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.

  18. Analytic energy gradients for constrained DFT-configuration interaction

    SciTech Connect (OSTI)

    Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy, E-mail: tvan@mit.edu [Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States)

    2014-05-14T23:59:59.000Z

    The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being available only via finite difference. In this paper, we present analytic gradients of the CDFT-CI energy with respect to nuclear coordinates, which gives the potential for accurate geometry optimization and molecular dynamics on both the ground and excited electronic states, a realm which is currently quite challenging for electronic structure theory. We report the performance of CDFT-CI geometry optimization for representative reaction transition states as well as molecules in an excited state. The overall accuracy of CDFT-CI for computing barrier heights is essentially unchanged whether the energies are evaluated at geometries obtained from quadratic configuration-interaction singles and doubles (QCISD) or CDFT-CI, indicating that CDFT-CI produces very good reaction transition states. These results open up tantalizing possibilities for future work on excited states.

  19. Establishing Quantum Monte Carlo and Hybird Density

    E-Print Network [OSTI]

    Militzer, Burkhard

    Program in Physics The Ohio State University 2011 Dissertation Committee: John W. Wilkins, Advisor Richard-GGAs and hybrid functionals, such as the screened hybrid, HSE, have been developed to try to improve the flaws properties available for silica. The HSE DFT functional is shown to reproduce QMC results for both silicon

  20. CarParrinello 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 CarParrinello 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 FeO 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 FeO 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.

  1. 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.

  2. A high-throughput infrastructure for density functional theory calculations Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer,

    E-Print Network [OSTI]

    Ceder, Gerbrand

    A high-throughput infrastructure for density functional theory calculations Anubhav Jain, Geoffroy-throughput computation Density functional theory Materials screening GGA Formation enthalpies a b s t r a c t The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct

  3. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory

    E-Print Network [OSTI]

    Herbert, John

    and time-dependent density functional theory excitation energies, including charge-transfer excited states energies within time-dependent density functional theory, is systematically evaluated, and optimal values. THEORETICAL BACKGROUND Generalized gradient approximations GGAs in density functional theory DFT are quite

  4. 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.

  5. Perspective: Fifty years of density-functional theory in chemical physics

    SciTech Connect (OSTI)

    Becke, Axel D., E-mail: axel.becke@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2 (Canada)

    2014-05-14T23:59:59.000Z

    Since its formal inception in 19641965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

  6. 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-bar1Z = 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.

  7. Monte Carlo Simulations of the two-dimensional dipolar fluid

    E-Print Network [OSTI]

    Caillol, Jean-Michel

    2015-01-01T23:59:59.000Z

    We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the equilibrium pair correlation function in the fluid phase is derived for both geometries. After having established the equivalence of the two methods we study the stability of the liquid phase in the canonical ensemble. We give evidence of a phase made of living polymers at low temperatures and provide a tentative phase diagram.

  8. 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

  9. 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.

  10. 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.

  11. 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] ...

  12. 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.

  13. 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...

  14. Describing long-range charge-separation processes with subsystem density-functional theory

    SciTech Connect (OSTI)

    Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westflische Wilhelms-Universitt Mnster, Corrensstrae 40, 48149 Mnster (Germany)] [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westflische Wilhelms-Universitt Mnster, Corrensstrae 40, 48149 Mnster (Germany); Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, 73 Warren St., Newark, New Jersey 07102 (United States)] [Department of Chemistry, Rutgers University, 73 Warren St., Newark, New Jersey 07102 (United States)

    2014-04-28T23:59:59.000Z

    Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants in Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchangecorrelation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.

  15. Self-interaction-free time-dependent density-functional theory for molecular processes in strong fields: High-order harmonic generation of H2 in intense laser fields

    E-Print Network [OSTI]

    Chu, Shih-I

    Self-interaction-free time-dependent density-functional theory for molecular processes in strong work of Hohenberg and Kohn 1 and Kohn and Sham 2 , the steady-state density-functional theory DFT has-electron systems, within the density-functional theory, is much less developed. The central theme of the modern

  16. 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.

  17. 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.

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

    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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary)morphinanInformation Desert SouthwestTechnologies |November 2011 Mon,Electrocatalysis |FrameworkPredictiveDFT + U

  19. 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

  20. Monte Carlo simulation in systems biology

    E-Print Network [OSTI]

    Schellenberger, Jan

    2010-01-01T23:59:59.000Z

    2 The history of Monte Carlo Sampling in Systems Biology 1.1simulation tools: the systems biology workbench and biospiceCellular and Molecular Biology. ASM Press, Washington

  1. 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.

  2. 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)

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

    E-Print Network [OSTI]

    B. D. Marshall; W. G. Chapman

    2013-09-18T23:59:59.000Z

    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. To test the theory we perform new monte carlo simulations. Theory and simulation are found to be in excellent agreement.

  4. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo...

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

    choice for models of Li-ion battery electrodes due to its balance between accuracy and cost. 4 While DFT is in principle an exact approach, in practice it involves approximating...

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

    E-Print Network [OSTI]

    Bokareva, Olga S; Bokarev, Sergey I; Khn, 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.

  6. 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.

  7. 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.

  8. Density of Configurational States from First-Principles Calculations: The Phase Diagram of

    E-Print Network [OSTI]

    (LGH) using interatomic interaction energies derived from density functional theory (DFT) calculations,[3­7] together with Monte Carlo (MC) simulations (called "ab initio LGH+ MC"). Once the LGH has been

  9. 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.

  10. This is the user's manual for DEGAS 2 -A Monte Carlo code for the study of neutral atom and molecular transport in confined plasmas. It is intended to cover

    E-Print Network [OSTI]

    Karney, Charles

    . The theory of neutral particle kinetics[1] treats the transport of mass, momen- tum, and energy in a plasma;Monte Carlo neutral transport codes can build on the techniques developed for neutron transportAbstract This is the user's manual for DEGAS 2 - A Monte Carlo code for the study of neutral atom

  11. Velocity renormalization in graphene from lattice Monte Carlo

    E-Print Network [OSTI]

    Joaqun E. Drut; Timo A. Lhde

    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.

  12. Radiative transfer in the earth's atmosphere-ocean system using Monte Carlo techniques

    E-Print Network [OSTI]

    Bradley, Paul Andrew

    2012-06-07T23:59:59.000Z

    are described in the next chapter. The books by Morgan and Hammersley and Handscomb describe the theory and some methods of variance reduction for general applications. One item that is required of any Monte Carlo simulation is a supply of randoni numbers... be checked through modification of the model since the same sequeiice of random numbers may be generated repeatedly. Discussions on the properties ot' random nuinbers and their generation may be found in the books by Morgan' and Hammersley and Handscomb...

  13. Using exploratory data analysis modified Box Plots to enhance Monte Carlo simulated Range Estimating Decision Technology

    E-Print Network [OSTI]

    Clutter, David John

    1992-01-01T23:59:59.000Z

    of the thesis is written with the intent of reviewing some of the significant pieces of literature relating to Monte Carlo simulated REDT and exploratory data analysis Box Plots. In 1964 David Hertz published an article in the Harvard Business Review... entitled, "Risk Analysis in Capital Investment" (Hertz 1964). While this article does not directly discuss range estimating, it is the foundation for the current REDT theory. In his atticle, Hertz discussed the problems associated with estimating...

  14. 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.

  15. 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.

  16. 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.

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

    SciTech Connect (OSTI)

    Soini, Thomas M.; Krger, Sven [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany)] [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany); Rsch, Notker, E-mail: roesch@mytum.de [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany) [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 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.

  18. An Efficient Arithmetic Sum-of-Product (SOP) based Multiplication Approach for FIR Filters and DFT

    E-Print Network [OSTI]

    Kumar, Rajeev

    2013-04-24T23:59:59.000Z

    , the output of a FIR filter is the weighted sum of the current value and a finite number of previous values of the input. An important property of FIR filters is their inherent stability due to the lack of feedback from the output. Y (n) = N?1 ? l=0 x(n... . . . . . . +++ . . . . . .+ + + + MCM z?1 z?1 z?1 z?1 a) Direct Form Realization z?1 z?1 z?1 z?1 b) Transposed Direct Form Realization c0 c1 c2 c3 cN?1 cN?3cN?1 c0cN?2 x(n) x(n) SOP Y (n) Y (n) cN?4 Fig. I.1. Implementation of DFT The previous approaches for solving...

  19. 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.

  20. 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.

  1. 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...

  2. 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

  3. Module 2: Monte Carlo Methods Prof. Mike Giles

    E-Print Network [OSTI]

    Giles, Mike

    , Bermudan options, optimal trading given transaction costs) MC Lecture 1 ­ p. 7 #12;Monte Carlo vs. finite 1 ­ p. 5 #12;Monte Carlo vs. finite differences Hard to get reliable figures, but my "guesstimate most heavily? . . . and will it stay that way in the future? MC Lecture 1 ­ p. 6 #12;Monte Carlo vs

  4. 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

  5. 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

  6. Effective field theory for dilute fermions with pairing

    SciTech Connect (OSTI)

    Furnstahl, R.J. [Department of Physics, Ohio State University, Columbus, OH 43210 (United States)], E-mail: furnstahl.1@osu.edu; Hammer, H.-W. [Helmholtz-Institut fuer Strahlen- und Kernphysik (Theorie), Universitaet Bonn, Nussallee 14-16, D-53115 Bonn (Germany)], E-mail: hammer@itkp.uni-bonn.de; Puglia, S.J. [SBIG PLC, Berkeley Square House, London W1J 6BR (United Kingdom)], E-mail: spuglia@sbiguk.com

    2007-11-15T23:59:59.000Z

    Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory (DFT) for medium and heavy nuclei. An effective action formalism for local composite operators leads to a free-energy functional that includes pairing by applying an inversion method order by order in the EFT expansion. A consistent renormalization scheme is demonstrated for the uniform system through next-to-leading order, which includes induced-interaction corrections to pairing.

  7. 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...

  8. The topological susceptibility from grand canonical simulations in the interacting instanton liquid model: strongly associating fluids and biased Monte Carlo

    E-Print Network [OSTI]

    Olivier Wantz

    2010-01-14T23:59:59.000Z

    This is the second in a series of papers that investigates the topological susceptibility in the interacting instanton liquid model (IILM) at finite temperature, and deals with the technical issues relating to the Monte Carlo simulations. The IILM reduces field theory to a molecular dynamics description, and for `physical' quark masses the system behaves like a strongly associating fluid. We will argue that this is a generic feature for very light Dirac quark in a non-trivial background, described in the semi-classical approach. To get rid of unnecessary complications, we will present the ideas of biased Monte Carlo, and implement the transition probabilities, for a toy model.

  9. 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.

  10. 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.

  11. 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.

  12. Mont Vista Capital LLC | 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 on Google Bookmark EERE: Alternative Fuels Data Center Home5b9fcbce19 No revision hasInformation Earth's HeatMexico: EnergyMithun Jump to:Moe WindMont Vista Capital LLC Place: New

  13. Energy Monte Carlo (EMCEE) | 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 on Google Bookmark EERE: Alternative Fuels Data Center Home5b9fcbce19 No revision has beenFfe2fb55-352f-473b-a2dd-50ae8b27f0a6 No revisionWind,SoilsfilesystemEvents UKSPARQLIncMonte Carlo

  14. Eolica Montes de Cierzo | 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office of Inspector GeneralDepartmentAUDIT REPORTOpen Energy Information EnergySolar Systems JumpEolicaMontes de

  15. 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

  16. Dicarboxylate assisted synthesis of the monoclinic heterometallic tetrathiocyanato bridged copper(II) and mercury(II) coordination polymer {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n}: Synthesis, structural, vibration, luminescence, EPR studies and DFT calculations

    SciTech Connect (OSTI)

    Khandar, Ali Akbar, E-mail: akhandar@yahoo.co [Department of Inorganic Chemistry, Faculty of Chemistry, University of Tabriz, 5166614766 Tabriz (Iran, Islamic Republic of); Klein, Axel [Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany); Bakhtiari, Akbar [Department of Inorganic Chemistry, Faculty of Chemistry, University of Tabriz, 5166614766 Tabriz (Iran, Islamic Republic of); Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany); Mahjoub, Ali Reza [Department of Chemistry, School of Science, Tarbiat Modares University, P.O. Box 14155-4838 Tehran (Iran, Islamic Republic of); Pohl, Roland W.H. [Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany)

    2011-02-15T23:59:59.000Z

    The synthesis of the monoclinic polymorph of {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} is reported. The compound, as determined by X-ray diffraction of a twinned crystal, consists of mercury and copper atoms linked by {mu}{sub 1,3}-SCN bridges. The crystal packing shows a highly porous infinite 3D structure. Diagnostic resonances for the SCN{sup -} ligand and metal-ligand bonds in the IR, far-IR and Raman spectra are assigned and discussed. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that the compound is an indirect band gap semiconductor. The DFT calculations show that the observed luminescence of the compound arises mainly from an excited LLCT state with small MLCT contributions (from the copper to unoccupied {pi}{sup *} orbital of the thiocyanate groups). The X-band EPR spectrum of the powdered sample at room temperature reveals an axial signal with anisotropic g factors consistent with the unpaired electron of Cu(II) ion in the d{sub x}{sup 2}{sub -y}{sup 2} orbital. -- Graphical abstract: Synthesis and X-ray structure determination of the monoclinic {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} is reported. The IR, far-IR, Raman, photoluminescence as well as EPR spectra of the compound is discussed. Also, the emission and semiconducting behavior of the compound is illustrated through the density functional theory calculation of electronic band structure along with density of states. Display Omitted Research highlights: > The monoclinic {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} has been prepared. > The structure of the compound is determined by XRD of a twinned crystal. > The IR, far-IR, Raman, EPR and emission spectra of the compound is investigated. > As shown by DFT calculations, the emission bands of the compound are mainly LLCT. > Small MLCT from the copper to the thiocyanate groups contributes to these bands.

  17. 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...

  18. An efficient approach to ab initio Monte Carlo simulation

    SciTech Connect (OSTI)

    Leiding, Jeff; Coe, Joshua D., E-mail: jcoe@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2014-01-21T23:59:59.000Z

    We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential, was used to substantially decorrelate configurations at which the potential of interest was evaluated, thereby dramatically reducing the number needed to build ensemble averages at a given level of precision. The efficiency of this procedure was maximized on-the-fly through variation of the reference system thermodynamic state (characterized here by its inverse temperature ?{sup 0}), which was otherwise unconstrained. Local density approximation results are presented for shocked states of argon at pressures from 4 to 60 GPa, wheredepending on the quality of the reference system potentialacceptance probabilities were enhanced by factors of 1.228 relative to unoptimized NMC. The optimization procedure compensated strongly for reference potential shortcomings, as evidenced by significantly higher speedups when using a reference potential of lower quality. The efficiency of optimized NMC is shown to be competitive with that of standard ab initio molecular dynamics in the canonical ensemble.

  19. 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

    2014-12-09T23:59:59.000Z

    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 and transition moments 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.

  20. THE MCNPX MONTE CARLO RADIATION TRANSPORT CODE

    SciTech Connect (OSTI)

    WATERS, LAURIE S. [Los Alamos National Laboratory; MCKINNEY, GREGG W. [Los Alamos National Laboratory; DURKEE, JOE W. [Los Alamos National Laboratory; FENSIN, MICHAEL L. [Los Alamos National Laboratory; JAMES, MICHAEL R. [Los Alamos National Laboratory; JOHNS, RUSSELL C. [Los Alamos National Laboratory; PELOWITZ, DENISE B. [Los Alamos National Laboratory

    2007-01-10T23:59:59.000Z

    MCNPX (Monte Carlo N-Particle eXtended) is a general-purpose Monte Carlo radiation transport code with three-dimensional geometry and continuous-energy transport of 34 particles and light ions. It contains flexible source and tally options, interactive graphics, and support for both sequential and multi-processing computer platforms. MCNPX is based on MCNP4B, and has been upgraded to most MCNP5 capabilities. MCNP is a highly stable code tracking neutrons, photons and electrons, and using evaluated nuclear data libraries for low-energy interaction probabilities. MCNPX has extended this base to a comprehensive set of particles and light ions, with heavy ion transport in development. Models have been included to calculate interaction probabilities when libraries are not available. Recent additions focus on the time evolution of residual nuclei decay, allowing calculation of transmutation and delayed particle emission. MCNPX is now a code of great dynamic range, and the excellent neutronics capabilities allow new opportunities to simulate devices of interest to experimental particle physics; particularly calorimetry. This paper describes the capabilities of the current MCNPX version 2.6.C, and also discusses ongoing code development.

  1. Taming Density Functional Theory by Coarse-Graining

    E-Print Network [OSTI]

    Paul E. Lammert

    2010-08-10T23:59:59.000Z

    The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring limited spatial resolution, and its relation to the fine-grained theory in the $L^1\\cap L^3$ formulation of Lieb, is studied, with the object of showing it to be not only mathematically well-behaved, but consonant with the spirit of DFT, practically (computationally) adequate and sufficiently close to the standard interpretation as to accurately reflect its non-pathological properties. The coarse-grained interpretation is shown to be a good model of formal DFT in the sense that: all densities are (ensemble)-V-representable; the intrinsic energy functional $F$ is a continuous function of the density and the representing external potential is the (directional) functional derivative of the intrinsic energy. Also, the representing potential $v[\\rho]$ is quasi-continuous, in that $v[\\rho]\\rho$ is continuous as a function of $\\rho$. The limit of coarse-graining scale going to zero is studied to see if convergence to the non-pathological aspects of the fine-grained theory is adequate to justify regarding coarse-graining as a good approximation. Suitable limiting behaviors or intrinsic energy, densities and representing potentials are found. Intrinsic energy converges monotonically, coarse-grained densities converge uniformly strongly to their low-intrinsic-energy fine-grainings, and $L^{3/2}+L^\\infty$ representability of a density is equivalent to the existence of a convergent sequence of coarse-grained potential/ground-state density pairs.

  2. 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.

  3. Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

    E-Print Network [OSTI]

    A. Staszczak; M. Stoitsov; A. Baran; W. Nazarewicz

    2010-07-21T23:59:59.000Z

    The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB) variant. The ALM allows precise calculations of multidimensional energy surfaces in the space of collective coordinates that are needed to, e.g., determine fission pathways and saddle points; it improves accuracy of computed derivatives with respect to collective variables that are used to determine collective inertia; and is well adapted to supercomputer applications.

  4. 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

  5. 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.

  6. 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

  7. 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

  8. CERN-TH.6275/91 Monte Carlo Event Generation

    E-Print Network [OSTI]

    Sjöstrand, Torbjörn

    CERN-TH.6275/91 Monte Carlo Event Generation for LHC T. Sj¨ostrand CERN -- Geneva Abstract The necessity of event generators for LHC physics studies is illustrated, and the Monte Carlo approach is outlined. A survey is presented of existing event generators, followed by a more detailed study

  9. Curvature and Frontier Orbital Energies in Density Functional Theory

    SciTech Connect (OSTI)

    Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

    2012-12-20T23:59:59.000Z

    Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties that exact Kohn-Sham density functional theory (DFT) must obey: (i) The exact total energy versus particle number must be a series of linear segments between integer electron points; (ii) Across an integer number of electrons, the exchange-correlation potential may ``jump by a constant, known as the derivative discontinuity (DD). Here, we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT, the two are in fact two sides of the same coin. Absence of a derivative discontinuity necessitates deviation from piecewise linearity, and the latter can be used to correct for the former, thereby restoring the physical meaning of the orbital energies. Using selected small molecules, we show that this results in a simple correction scheme for any underlying functional, including semi-local and hybrid functionals as well as Hartree-Fock theory, suggesting a practical correction for the infamous gap problem of density functional theory. Moreover, we show that optimally-tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and show that this can be used as a sound theoretical basis for novel tuning strategies.

  10. Monte Carlo stratified source-sampling

    SciTech Connect (OSTI)

    Blomquist, R.N.; Gelbard, E.M.

    1997-09-01T23:59:59.000Z

    In 1995, at a conference on criticality safety, a special session was devoted to the Monte Carlo {open_quotes}eigenvalue of the world{close_quotes} problem. Argonne presented a paper, at that session, in which the anomalies originally observed in that problem were reproduced in a much simplified model-problem configuration, and removed by a version of stratified source-sampling. The original test-problem was treated by a special code designed specifically for that purpose. Recently ANL started work on a method for dealing with more realistic eigenvalue of the world configurations, and has been incorporating this method into VIM. The original method has been modified to take into account real-world statistical noise sources not included in the model problem. This paper constitutes a status report on work still in progress.

  11. 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.

  12. Lattice field theory simulations of graphene

    E-Print Network [OSTI]

    Joaqun E. Drut; Timo A. Lhde

    2009-01-06T23:59:59.000Z

    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.

  13. 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)

  14. A boot-strap PoissonBoltzmann theory for the structure and thermodynamics of charged colloidal solutions

    E-Print Network [OSTI]

    Chan, Derek Y C

    A boot-strap Poisson­Boltzmann theory for the structure and thermodynamics of charged colloidal investigated by Monte Carlo simulation. A boot-strap Poisson­Boltzmann BSPB theory has been developed using a boot-strap Poisson­Boltzmann BSPB theory. Comparisons of the structure, internal en- ergy

  15. E-Print Network 3.0 - accelerating monte carlo Sample Search...

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

    of the Computational Cost of a Monte Carlo and Deterministic Algorithm for Summary: Comparison of the Computational Cost of a Monte Carlo and Deterministic Algorithm for...

  16. E-Print Network 3.0 - accelerated monte carlo Sample Search Results

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

    of the Computational Cost of a Monte Carlo and Deterministic Algorithm for Summary: Comparison of the Computational Cost of a Monte Carlo and Deterministic Algorithm for...

  17. E-Print Network 3.0 - alloys monte carlo Sample Search Results

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

    to adjacent threefold sites according to the Metropolis Monte Carlo algorithm with the energy landscape from... by the displacement after 1000 Monte Carlo time steps. 16...

  18. Accelerated rescaling of single Monte Carlo simulation runs with the Graphics Processing Unit (GPU)

    E-Print Network [OSTI]

    Yang, Owen; Choi, Bernard

    2013-01-01T23:59:59.000Z

    and S. Andersson-Engels, Accelerated Monte Carlo models toAccelerated rescaling of single Monte Carlo simulation runsreported on online, GPU- accelerated MC simulations. Along

  19. Fundamental measure theory for the electric double layer: applications to blue-energy harvesting and water desalination

    E-Print Network [OSTI]

    Andreas Hrtel; Mathijs Janssen; Sela Samin; Ren van Roij

    2014-11-20T23:59:59.000Z

    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 electrodes at voltages of the order of hundreds of millivolts, such that counter-ionic packing is important. We propose a density functional theory (DFT) to model the electric double layer which forms near the surfaces of these porous materials. The White-Bear mark II fundamental measure theory (FMT) functional is combined with a mean-field Coulombic and a MSA-type correction to describe the interplay between dense packing and electrostatics, in good agreement with MD simulations. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. van der Waals forces in density functional theory: The vdW-DF method

    E-Print Network [OSTI]

    Berland, Kristian; Lee, Kyuho; Schrder, Elsebeth; Thonhauser, T; Hyldgaard, Per; Lundqvist, Bengt I

    2014-01-01T23:59:59.000Z

    A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals Density Functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasising more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  6. 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.

  7. Absolute Approximation of Tukey Depth: Theory and Experiments

    E-Print Network [OSTI]

    Morin, Pat

    Absolute Approximation of Tukey Depth: Theory and Experiments Dan Chen School of Computer Science¨ur Theoretische Informatik Abstract A Monte Carlo approximation algorithm for the Tukey depth problem in high. Keywords: Tukey depth, computational geometry 1. Introduction Tukey depth is also known as location depth

  8. 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.

  9. 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.

  10. 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...

  11. 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...

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. MONTE CARLO SIMULATION MODEL OF ENERGETIC PROTON TRANSPORT THROUGH SELF-GENERATED ALFVEN WAVES

    SciTech Connect (OSTI)

    Afanasiev, A.; Vainio, R., E-mail: alexandr.afanasiev@helsinki.fi [Department of Physics, University of Helsinki (Finland)

    2013-08-15T23:59:59.000Z

    A new Monte Carlo simulation model for the transport of energetic protons through self-generated Alfven waves is presented. The key point of the model is that, unlike the previous ones, it employs the full form (i.e., includes the dependence on the pitch-angle cosine) of the resonance condition governing the scattering of particles off Alfven waves-the process that approximates the wave-particle interactions in the framework of quasilinear theory. This allows us to model the wave-particle interactions in weak turbulence more adequately, in particular, to implement anisotropic particle scattering instead of isotropic scattering, which the previous Monte Carlo models were based on. The developed model is applied to study the transport of flare-accelerated protons in an open magnetic flux tube. Simulation results for the transport of monoenergetic protons through the spectrum of Alfven waves reveal that the anisotropic scattering leads to spatially more distributed wave growth than isotropic scattering. This result can have important implications for diffusive shock acceleration, e.g., affect the scattering mean free path of the accelerated particles in and the size of the foreshock region.

  17. 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.

  18. Computational Complexity of interacting electrons and fundamental limitations of Density Functional Theory

    E-Print Network [OSTI]

    Norbert Schuch; Frank Verstraete

    2010-09-27T23:59:59.000Z

    One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory (DFT) has become the most widely used and successful method for simulating systems of interacting electrons, making their original work one of the most cited in physics. In this letter, we show that the field of computational complexity imposes fundamental limitations on DFT, as an efficient description of the associated universal functional would allow to solve any problem in the class QMA (the quantum version of NP) and thus particularly any problem in NP in polynomial time. This follows from the fact that finding the ground state energy of the Hubbard model in an external magnetic field is a hard problem even for a quantum computer, while given the universal functional it can be computed efficiently using DFT. This provides a clear illustration how the field of quantum computing is useful even if quantum computers would never be built.

  19. 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.

  20. Some challenges for Nuclear Density Functional Theory

    E-Print Network [OSTI]

    T. Duguet; K. Bennaceur; T. Lesinski; J. Meyer

    2006-06-20T23:59:59.000Z

    We discuss some of the challenges that the DFT community faces in its quest for the truly universal energy density functional applicable over the entire nuclear chart.

  1. 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, Universit di Padova, via Marzolo 8, I35131 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, Universit di Padova, via Marzolo 8, I35131 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.

  2. 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.

  3. 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.

  4. UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory study

    SciTech Connect (OSTI)

    Dominikowska, Justyna, E-mail: justyna@uni.lodz.pl; Domagala, Malgorzata; Palusiak, Marcin [Department of Theoretical and Structural Chemistry, University of ?d?, Pomorska 163/165, 90-236 ?d? (Poland)] [Department of Theoretical and Structural Chemistry, University of ?d?, Pomorska 163/165, 90-236 ?d? (Poland)

    2014-01-28T23:59:59.000Z

    A theoretical study of singlet state cations of polycyclic aromatic hydrocarbons is performed. Appropriate symmetry suitable for further calculations is chosen for each of the systems studied. The excitation states of such species are obtained by the time dependent density functional theory (TD-DFT) method. The computations are performed using both Pople and electronic response properties basis sets. The results obtained with the use of different basis sets are compared. The electronic transitions are described and the relationships for the lowest-lying transitions states of different species are found. The properties of in-plane and out-of-plane transitions are also delineated. The TD-DFT results are compared with the experimental data available.

  5. Density Functional Theory for Fractional Particle Number: Derivative Discontinuity of the Energy at the Maximum Number of Bound Electrons

    E-Print Network [OSTI]

    Daniel L. Whitenack; Yu Zhang; Adam Wasserman

    2011-11-08T23:59:59.000Z

    The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A recently developed complex-scaled analog of DFT is extended to fractional particle numbers and used to study ensembles of both bound and metastable states. It is found that the exact exchange-correlation potential experiences discontinuous jumps at integer particle numbers including $J_{max}$. For integers below $J_{max}$ the jump is purely real because of the real shift in the chemical potential. At $J_{max}$, the jump has a non-zero imaginary component reflecting the finite lifetime of the $(J_{max}+1)$ state.

  6. 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.

  7. Fast neutron fluxes in pressure vessels using Monte Carlo methods

    SciTech Connect (OSTI)

    Edlund, M.C.; Thomas, J.R.

    1986-01-01T23:59:59.000Z

    The objective of this project is to determine the feasibility of calculating the fast neutron flux in the pressure vessel of a pressurized water reactor by Monte Carlo methods. Neutron reactions reduce the ductility of the steel and thus limit the useful life of this important reactor component. This work was performed for Virginia Power (VEPCO). VIM is a continuous-energy Monte Carlo code which provides a versatile geometrical capability and a neutron physics data base closely representing the EDNF/B-IV data from which it was derived.

  8. 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.

  9. 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.

  10. 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

  11. Difficulties in vector-parallel processing of Monte Carlo codes

    SciTech Connect (OSTI)

    Higuchi, Kenji; Asai, Kiyoshi [Japan Atomic Energy Research Inst., Tokyo (Japan). Center for Promotion of Computational Science and Engineering; Hasegawa, Yukihiro [Research Organization for Information Science and Technology, Tokai, Ibaraki (Japan)

    1997-09-01T23:59:59.000Z

    Experiences with vectorization of production-level Monte Carlo codes such as KENO-IV, MCNP, VIM, and MORSE have shown that it is difficult to attain high speedup ratios on vector processors because of indirect addressing, nests of conditional branches, short vector length, cache misses, and operations for realization of robustness and generality. A previous work has already shown that the first, second, and third difficulties can be resolved by using special computer hardware for vector processing of Monte Carlo codes. Here, the fourth and fifth difficulties are discussed in detail using the results for a vectorized version of the MORSE code. As for the fourth difficulty, it is shown that the cache miss-hit ratio affects execution times of the vectorized Monte Carlo codes and the ratio strongly depends on the number of the particles simultaneously tracked. As for the fifth difficulty, it is shown that remarkable speedup ratios are obtained by removing operations that are not essential to the specific problem being solved. These experiences have shown that if a production-level Monte Carlo code system had a capability to selectively construct source coding that complements the input data, then the resulting code could achieve much higher performance.

  12. 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.

  13. 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

  14. 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

  15. Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes

    E-Print Network [OSTI]

    candidates for thermoelectric materials as they can provide extremely low thermal conductivity , relatively of boundary scattering on the thermal conductivity. We show that the material porosity strongly affects1 Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes Stefanie Wolf1

  16. 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...

  17. Multiple Overlapping Tiles for Contextual Monte Carlo Tree Search

    E-Print Network [OSTI]

    Paris-Sud XI, Universit 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

  18. A MONTE CARLO SIMULATION OF WATER FLOW IN VARIABLY ...

    E-Print Network [OSTI]

    1910-10-30T23:59:59.000Z

    A Monte Carlo simulation method is employed to study groundwater flow in variably saturated fractal porous ... Richards' equation which is solved using a hybridized mixed finite element procedure. ... INTRODUCTION ... This conclusion has led to the development of stochastic models for the basic un- ... different soils.

  19. 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 ...

  20. 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

  1. 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...

  2. 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...

  3. Influence of Al doping on optical properties of CdS/PVA nanocomposites: Theory and experiment

    SciTech Connect (OSTI)

    Bala, Vaneeta, E-mail: vaneetabala@yahoo.com; Tripathi, S. K., E-mail: vaneetabala@yahoo.com; Kumar, Ranjan, E-mail: vaneetabala@yahoo.com [Department of Physics, Panjab University, Chandigarh (India)

    2014-04-24T23:59:59.000Z

    In the present work theoretical and experimental studies of aluminium doped cadmium sulphide polyvinyl alcohol (Al:CdS/PVA) nanocomposites have been carried out. Tetrahedral cluster AlCd{sub 9}S{sub 2}(SH){sub 18}]{sup 1?} has been encapsulated by small segments of polyvinyl alcohol (PVA) chains in order to simulate experimental environment of nanocomposites. Density functional theory (DFT) using local density approximation (LDA) functionals is employed to study the broadening of band gap upon ligation of nanoclusters. We have used in situ chemical route to synthesize nanocomposites. Optical band gap has been calculated from both experimental and theoretical approach.

  4. SciTech Connect: Fast Monte Carlo for radiation therapy: the...

    Office of Scientific and Technical Information (OSTI)

    MEDICINE, BASIC STUDIES; RADIOTHERAPY; PLANNING; COMPUTER CALCULATIONS; RADIATION DOSE DISTRIBUTIONS; MONTE CARLO METHOD; THREE-DIMENSIONAL CALCULATIONS; COMPUTERIZED TOMOGRAPHY...

  5. 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

  6. Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT).

    E-Print Network [OSTI]

    Danser, Mandelle Ann

    2010-01-01T23:59:59.000Z

    ??Coal-fired power plants are a leading contributor to the increase in CO2 released into the atmosphere. Alkanolamines are considered a potential solvent to capture this (more)

  7. An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

    E-Print Network [OSTI]

    Schofield, Jeremy

    an efficient method for sampling the relevant state space in condensed phase reactions. In the present method as in computational chemistry4,5 have made possible the study of most gas-phase and some condensed-phase reactions of explicit solvent molecules. The sampling algorithm uses a molecular mechanics guiding potential

  8. Hydrologic data assimilation using particle Markov chain Monte Carlo simulation: Theory, concepts and applications

    E-Print Network [OSTI]

    Vrugt, Jasper A.

    and applications Jasper A. Vrugt a,b, , Cajo J.F. ter Braak c , Cees G.H. Diks d , Gerrit Schoups e a Department

  9. Optimization of Ionic Conductivity in Doped Ceria Using Density Functional Theory and Kinetic Lattice Monte Carlo.

    E-Print Network [OSTI]

    Anwar, Shahriar

    2011-01-01T23:59:59.000Z

    ??Fuel cells, particularly solid oxide fuel cells (SOFC), are important for the future of greener and more efficient energy sources. Although SOFCs have been in (more)

  10. Monte Carol-based validation of neutronic methodology for EBR-II analyses

    SciTech Connect (OSTI)

    Liaw, J.R.; Finck, P.J. (Argonne National Lab., IL (United States))

    1993-01-01T23:59:59.000Z

    The continuous-energy Monte Carlo code VIM (Ref. 1) has been validated extensively over the years against fast critical experiments and other neutronic analysis codes. A high degree of confidence in VIM for predicting reactor physics parameters has been firmly established. This paper presents a numerical validation of two conventional multigroup neutronic analysis codes, DIF3D (Ref. 4) and VARIANT (Ref. 5), against VIM for two Experimental Breeder Reactor II (EBR-II) core loadings in detailed three-dimensional hexagonal-z geometry. The DIF3D code is based on nodal diffusion theory, and it is used in calculations for day-today reactor operations, whereas the VARIANT code is based on nodal transport theory and is used with increasing frequency for specific applications. Both DIF3D and VARIANT rely on multigroup cross sections generated from ENDF/B-V by the ETOE-2/MC[sup 2]-II/SDX (Ref. 6) code package. Hence, this study also validates the multigroup cross-section processing methodology against the continuous-energy approach used in VIM.

  11. Beyond the Born-Oppenheimer approximation with quantum Monte Carlo

    E-Print Network [OSTI]

    Tubman, Norm M; Hammes-Schiffer, Sharon; Ceperley, David M

    2014-01-01T23:59:59.000Z

    In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz for electron-ion systems that can involve a combination of both fixed and quantum ions. We explicitly calculate the ground state energies of H$_{2}$, LiH, H$_{2}$O and FHF$^{-}$ using fixed-node quantum Monte Carlo with wave function nodes that explicitly depend on the ion positions. The obtained energies implicitly include the effects arising from quantum nuclei and electron-nucleus coupling. We compare our results to the best theoretical and experimental results available and find excellent agreement.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  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. Monte-Carlo Simulation for an Aerogel Cherenkov Counter

    E-Print Network [OSTI]

    Ryuji Suda et al

    1997-07-31T23:59:59.000Z

    We have developed a Monte-Carlo simulation code for an aerogel \\v Cerenkov Counter which is operated under a strong magnetic field such as 1.5T. This code consists of two parts: photon transportation inside aerogel tiles, and one-dimensional amplification in a fine-mesh photomultiplier tube. It simulates the output photoelectron yields as accurately as 5% with only a single free parameter. This code is applied to simulations for a B-Factory particle-identification system.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. A DFT+U study of structure and reducibility of CenO2n-x (n4, 0xn)

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

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  5. High density effective theory on the lattice

    E-Print Network [OSTI]

    A. Dougall

    2007-10-08T23:59:59.000Z

    Long-range interactions in finite density QCD necessitate a non-perturbative approach in order to reliably map out the key features and spectrum of the QCD phase diagram. However, the complex nature of the fermion determinant in this sector prohibits the use of established Monte Carlo techniques that utilize importance sampling. Whilst significant progress has been made in the low density, high temperature region, this remains a considerable challenge at mid to high density. At large chemical potential, QCD can be approximated using high density effective theory which is free from the sign problem at leading order. We investigate the implementation of this theory on the lattice in conjunction with existing re-weighting techniques.

  6. Quantum Monte Carlo benchmark of exchange-correlation functionals for bulk water

    SciTech Connect (OSTI)

    Morales, Miguel A [Lawrence Livermore National Laboratory (LLNL); Gergely, John [University of Illinois, Urbana-Champaign; McMinis, Jeremy [Lawrence Livermore National Laboratory (LLNL); McMahon, Jeffrey [University of Illinois, Urbana-Champaign; Kim, Jeongnim [ORNL; Ceperley, David M. [University of Illinois, Urbana-Champaign

    2014-01-01T23:59:59.000Z

    The accurate description of the thermodynamic and dynamical properties of liquid water from first-principles is a very important challenge to the theoretical community. This represents not only a critical test of the predictive capabilities of first-principles methods, but it will also shed light into the microscopic properties of such an important substance. Density Functional Theory, the main workhorse in the field of first-principles methods, has been so far unable to properly describe water and its unusual properties in the liquid state. With the recent introduction of exact exchange and an improved description of dispersion interaction, the possibility of an accurate description of the liquid is finally within reach. Unfortunately, there is still no way to systematically improve exchange-correlation functionals and the number of available functionals is very large. In this article we use highly accurate quantum Monte Carlo calculations to benchmark a selection of exchange-correlation functionals typically used in Density Functional Theory simulations of bulk water. This allows us to test the predictive capabilities of these functionals in water, giving us a way not only to choose optimal functionals for first-principles simulations, but also giving us a route for the optimization of the functionals for the system at hand. We compare and contrast the importance of different features of functionals, including the hybrid component, the vdW component, and their importance within different aspects of the PES. In addition, we test a recently introduce scheme that combines Density Functional Theory with Coupled Cluster Calculations through a Many-Body expansion of the energy, in order to correct the inaccuracies in the description of short range interactions in the liquid.

  7. Transport Theory for Shallow Water Propagation with Rough Boundaries

    SciTech Connect (OSTI)

    Thorsos, Eric I.; Henyey, Frank S.; Elam, W. T.; Hefner, Brian T.; Reynolds, Stephen A.; Yang Jie [Applied Physics Laboratory, University of Washington, 1013 NE 40th Street, Seattle, WA 98105 (United States)

    2010-09-06T23:59:59.000Z

    At frequencies of about 1 kHz and higher, forward scattering from a rough sea surface (and/or a rough bottom) can strongly affect shallow water propagation and reverberation. The need exists for a fast, yet accurate method for modeling such propagation where multiple forward scattering occurs. A transport theory method based on mode coupling is described that yields the first and second moments of the field. This approach shows promise for accurately treating multiple forward scattering in one-way propagation. The method is presently formulated in two space dimensions, and Monte-Carlo rough surface PE simulations are used for assessing the accuracy of transport theory results.

  8. Topology and $\\theta$ dependence in finite temperature $G_2$ lattice gauge theory

    E-Print Network [OSTI]

    Bonati, Claudio

    2015-01-01T23:59:59.000Z

    In this work we study the topological properties of the $G_2$ lattice gauge theory by means of Monte Carlo simulations. We focus on the behaviour of topological quantities across the deconfinement transition and investigate observables related to the $\\theta$ dependence of the free energy. As in $SU(N)$ gauge theories, an abrupt change happens at deconfinement and an instanton gas behaviour rapidly sets in for $T>T_c$.

  9. Density functional theory and evolution algorithm calculations of elastic properties of AlON

    SciTech Connect (OSTI)

    Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-01-14T23:59:59.000Z

    Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.

  10. 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.

  11. Properties of Reactive Oxygen Species by Quantum Monte Carlo

    E-Print Network [OSTI]

    Andrea Zen; Bernhardt L. Trout; Leonardo Guidoni

    2014-03-11T23:59:59.000Z

    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.

  12. Properties of reactive oxygen species by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea [Dipartimento di Fisica, La Sapienza - Universit di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy); Trout, Bernhardt L. [Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, Massachusetts 02139 (United States); Guidoni, Leonardo, E-mail: leonardo.guidoni@univaq.it [Dipartimento di Scienze Fisiche e Chimiche, Universit degli studi de L'Aquila, Via Vetoio, 67100 Coppito, L'Aquila (Italy)

    2014-07-07T23:59:59.000Z

    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{sup 3} ? N{sup 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.

  13. 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.

  14. 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.

  15. GPU accelerated Monte Carlo simulations of lattice spin models

    E-Print Network [OSTI]

    Martin Weigel; Taras Yavors'kii

    2011-07-27T23:59:59.000Z

    We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous variables, and using an array of algorithms ranging from single-spin flip Metropolis updates over cluster algorithms to multicanonical and Wang-Landau techniques to judge the scope and limitations of GPU accelerated computation in this field. For most simulations discussed, we find significant speed-ups by two to three orders of magnitude as compared to single-threaded CPU implementations.

  16. Temperature and density extrapolations in canonical ensemble Monte Carlo simulations

    E-Print Network [OSTI]

    A. L. Ferreira; M. A. Barroso

    1999-06-14T23:59:59.000Z

    We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction potential and to compute the thermodynamic properties over a range of temperatures and densities. The calculation of the Helmholtz free energy relative to some thermodynamic reference state enables us to study phase coexistence properties. We test the method on the Lennard-Jones fluids for which many results are available.

  17. 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.

  18. 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.

  19. 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)

  20. 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)

  1. 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.

  2. 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.

  3. Investigation of Protein Folding by Using Combined Method of Molecular Dynamics and Monte Carlo Simulations.

    E-Print Network [OSTI]

    Liao, Jun-min

    2006-01-01T23:59:59.000Z

    ??We used the combination of molecular dynamics and Monte Carlo method to investigate protein folding problems. The environments of proteins are very big, and often (more)

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

    E-Print Network [OSTI]

    Cheon, Sooyoung

    2007-01-01T23:59:59.000Z

    ??Recently, the stochastic approximation Monte Carlo algorithm has been proposed by Liang et al. (2005) as a general-purpose stochastic optimization and simulation algorithm. An annealing (more)

  5. E-Print Network 3.0 - all-atom monte carlo Sample Search Results

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

    Population Monte Carlo and adaptive sampling... schemes Outline 1 Crash ... Source: Robert, Christian P. - Centre De Recherche en Mathmatiques de la Dcision, Universit...

  6. E-Print Network 3.0 - adjoint monte carlo Sample Search Results

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

    and finite-difference solving algorithms and Monte Carlo ensemble generation... INVERSE PROBLEMS Waveform-based seismic adjoint tomography, validation of global and regional...

  7. 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.

  8. 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.

  9. Accelerating Markov chain Monte Carlo simulation by differential evolution with self-adaptive randomized subspace sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A [Los Alamos National Laboratory; Hyman, James M [Los Alamos National Laboratory; Robinson, Bruce A [Los Alamos National Laboratory; Higdon, Dave [Los Alamos National Laboratory; Ter Braak, Cajo J F [NETHERLANDS; Diks, Cees G H [UNIV OF AMSTERDAM

    2008-01-01T23:59:59.000Z

    Markov chain Monte Carlo (MCMC) methods have found widespread use in many fields of study to estimate the average properties of complex systems, and for posterior inference in a Bayesian framework. Existing theory and experiments prove convergence of well constructed MCMC schemes to the appropriate limiting distribution under a variety of different conditions. In practice, however this convergence is often observed to be disturbingly slow. This is frequently caused by an inappropriate selection of the proposal distribution used to generate trial moves in the Markov Chain. Here we show that significant improvements to the efficiency of MCMC simulation can be made by using a self-adaptive Differential Evolution learning strategy within a population-based evolutionary framework. This scheme, entitled DiffeRential Evolution Adaptive Metropolis or DREAM, runs multiple different chains simultaneously for global exploration, and automatically tunes the scale and orientation of the proposal distribution in randomized subspaces during the search. Ergodicity of the algorithm is proved, and various examples involving nonlinearity, high-dimensionality, and multimodality show that DREAM is generally superior to other adaptive MCMC sampling approaches. The DREAM scheme significantly enhances the applicability of MCMC simulation to complex, multi-modal search problems.

  10. 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.

  11. Higher-order adaptive finite-element methods for KohnSham 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 KohnSham 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 GaussLobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100200-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 KohnSham DFT problem. Our studies suggest that staggering computational savingsof the order of 1000-foldrelative 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 KohnSham 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.

  12. Monte Carlo source convergence and the Whitesides problem

    SciTech Connect (OSTI)

    Blomquist, R. N.

    2000-02-25T23:59:59.000Z

    The issue of fission source convergence in Monte Carlo eigenvalue calculations is of interest because of the potential consequences of erroneous criticality safety calculations. In this work, the authors compare two different techniques to improve the source convergence behavior of standard Monte Carlo calculations applied to challenging source convergence problems. The first method, super-history powering, attempts to avoid discarding important fission sites between generations by delaying stochastic sampling of the fission site bank until after several generations of multiplication. The second method, stratified sampling of the fission site bank, explicitly keeps the important sites even if conventional sampling would have eliminated them. The test problems are variants of Whitesides' Criticality of the World problem in which the fission site phase space was intentionally undersampled in order to induce marginally intolerable variability in local fission site populations. Three variants of the problem were studied, each with a different degree of coupling between fissionable pieces. Both the superhistory powering method and the stratified sampling method were shown to improve convergence behavior, although stratified sampling is more robust for the extreme case of no coupling. Neither algorithm completely eliminates the loss of the most important fissionable piece, and if coupling is absent, the lost piece cannot be recovered unless its sites from earlier generations have been retained. Finally, criteria for measuring source convergence reliability are proposed and applied to the test problems.

  13. Stratified source-sampling techniques for Monte Carlo eigenvalue analysis.

    SciTech Connect (OSTI)

    Mohamed, A.

    1998-07-10T23:59:59.000Z

    In 1995, at a conference on criticality safety, a special session was devoted to the Monte Carlo ''Eigenvalue of the World'' problem. Argonne presented a paper, at that session, in which the anomalies originally observed in that problem were reproduced in a much simplified model-problem configuration, and removed by a version of stratified source-sampling. In this paper, stratified source-sampling techniques are generalized and applied to three different Eigenvalue of the World configurations which take into account real-world statistical noise sources not included in the model problem, but which differ in the amount of neutronic coupling among the constituents of each configuration. It is concluded that, in Monte Carlo eigenvalue analysis of loosely-coupled arrays, the use of stratified source-sampling reduces the probability of encountering an anomalous result over that if conventional source-sampling methods are used. However, this gain in reliability is substantially less than that observed in the model-problem results.

  14. Improved criticality convergence via a modified Monte Carlo iteration method

    SciTech Connect (OSTI)

    Booth, Thomas E [Los Alamos National Laboratory; Gubernatis, James E [Los Alamos National Laboratory

    2009-01-01T23:59:59.000Z

    Nuclear criticality calculations with Monte Carlo codes are normally done using a power iteration method to obtain the dominant eigenfunction and eigenvalue. In the last few years it has been shown that the power iteration method can be modified to obtain the first two eigenfunctions. This modified power iteration method directly subtracts out the second eigenfunction and thus only powers out the third and higher eigenfunctions. The result is a convergence rate to the dominant eigenfunction being |k{sub 3}|/k{sub 1} instead of |k{sub 2}|/k{sub 1}. One difficulty is that the second eigenfunction contains particles of both positive and negative weights that must sum somehow to maintain the second eigenfunction. Summing negative and positive weights can be done using point detector mechanics, but this sometimes can be quite slow. We show that an approximate cancellation scheme is sufficient to accelerate the convergence to the dominant eigenfunction. A second difficulty is that for some problems the Monte Carlo implementation of the modified power method has some stability problems. We also show that a simple method deals with this in an effective, but ad hoc manner.

  15. 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? Klime; Alexandre Tkatchenko; Dario Alf; 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.

  16. 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...

  17. 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.

  18. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives

    E-Print Network [OSTI]

    Lin, Xi

    Optimization of quantum Monte Carlo wave functions using analytical energy derivatives Xi Lin of the local energy, H^ / .5 If the wave function were the exact ground eigenstate, the local energy would November 1999 An algorithm is proposed to optimize quantum Monte Carlo QMC wave functions based on Newton

  19. Status of the VIM Monte Carlo neutron/photon transport code.

    SciTech Connect (OSTI)

    Blomquist, R.N.

    2002-01-22T23:59:59.000Z

    Recent work on the VIM Monte Carlo code has aimed at advanced data libraries, ease of use, availability to users outside of Argonne, and fission source convergence algorithms in eigenvalue calculations. VIM is one of three US Monte Carlo codes in the USDOE Nuclear Criticality Safety Program, and is available through RSICC and the NEA Data Bank.

  20. 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

  1. 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

  2. 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

  3. Melting of Iron under Earth's Core Conditions from Diffusion Monte Carlo Free Energy Calculations

    E-Print Network [OSTI]

    Alfè, Dario

    Melting of Iron under Earth's Core Conditions from Diffusion Monte Carlo Free Energy Calculations Ester Sola1 and Dario Alfe`1,2 1 Thomas Young Centre@UCL, and Department of Earth Sciences, UCL, Gower. Here we used quantum Monte Carlo techniques to compute the free energies of solid and liquid iron

  4. Density functional and Monte Carlo studies of sulfur. II. Equilibrium polymerization of the liquid phase

    E-Print Network [OSTI]

    Density functional and Monte Carlo studies of sulfur. II. Equilibrium polymerization of the liquid 7 July 2003; accepted 28 July 2003 The equilibrium polymerization of sulfur is investigated by Monte), within which polymerization occurs readily, with entropy from the bond distribution overcompensating

  5. 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

  6. Monte Carlo simulations of free chains in end-linked polymer networks Nisha Gilra

    E-Print Network [OSTI]

    be significantly altered.1­3 This occurs because the micro- scopic structure including network defectsMonte Carlo simulations of free chains in end-linked polymer networks Nisha Gilra School networks prepared in the presence of inert linear chain solvent were investigated with Monte Carlo

  7. Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations

    E-Print Network [OSTI]

    Lisal, Martin

    Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations Martin self-assembly of surfactants in a supercritical solvent by large-scale Monte Carlo simulations. CarbonCO2.3 Surfactant molecules used in scCO2 have two mutually incompatible components: a CO2-philic tail

  8. Effect of different genotypes of Phytophthora infestans (Mont. de Bary) and temperature on tuber disease development

    E-Print Network [OSTI]

    Douches, David S.

    Effect of different genotypes of Phytophthora infestans (Mont. de Bary) and temperature on tuber Lines (ABL) of potato with different genotypes of the potato late blight pathogen (Phytophthora Phytophthora infestans (Mont. de Bary) is the greatest threat to the potato crop, accounting for significant

  9. Quantum Monte Carlo study of a disordered 2D Josephson junction array

    E-Print Network [OSTI]

    Stroud, David

    Quantum Monte Carlo study of a disordered 2D Josephson junction array W.A. Al-Saidi *, D. Stroud reserved. PACS: 74.25.Dw; 05.30.Jp; 85.25.Cp Keywords: Josephson junctions; Quantum Monte Carlo; Disorder 1. Introduction A Josephson junction array (JJA) consists of a collection of superconducting islands connected

  10. 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

  11. 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)...

  12. Quantum Field Theory & Gravity

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

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

  13. Hydrogen molecule ion: Path-integral Monte Carlo approach

    SciTech Connect (OSTI)

    Kylaenpaeae, I.; Leino, M.; Rantala, T. T. [Institute of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland)

    2007-11-15T23:59:59.000Z

    The path-integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born-Oppenheimer and nonadiabatic simulations, and inspecting projections of the full three-body dynamics onto the adiabatic Born-Oppenheimer approximation. Coupling of the electron and nuclear quantum dynamics is clearly seen. The nuclear pair correlation function is found to broaden by 0.040a{sub 0}, and the average bond length is larger by 0.056a{sub 0}. Also, a nonadiabatic correction to the binding energy is found. The electronic distribution is affected less than the nuclear one upon inclusion of nonadiabatic effects.

  14. 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)

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Synchronous parallel kinetic Monte Carlo Diffusion in Heterogeneous Systems

    SciTech Connect (OSTI)

    Martinez Saez, Enrique [Los Alamos National Laboratory; Hetherly, Jeffery [Los Alamos National Laboratory; Caro, Jose A [Los Alamos National Laboratory

    2010-12-06T23:59:59.000Z

    A new hybrid Molecular Dynamics-kinetic Monte Carlo algorithm has been developed in order to study the basic mechanisms taking place in diffusion in concentrated alloys under the action of chemical and stress fields. Parallel implementation of the k-MC part based on a recently developed synchronous algorithm [1. Compo Phys. 227 (2008) 3804-3823] resorting on the introduction of a set of null events aiming at synchronizing the time for the different subdomains, added to the parallel efficiency of MD, provides the computer power required to evaluate jump rates 'on the flight', incorporating in this way the actual driving force emerging from chemical potential gradients, and the actual environment-dependent jump rates. The time gain has been analyzed and the parallel performance reported. The algorithm is tested on simple diffusion problems to verify its accuracy.

  20. 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.

  1. 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)

  2. 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)

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

    E-Print Network [OSTI]

    Malyshkin, Yury; Mishustin, Igor; Greiner, Walter

    2013-01-01T23:59:59.000Z

    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. 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. It was demonstrated that MCADS model can be reliably used for calculating critical masses of fissile materials. 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.

  4. 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.

  5. Lifting -- A Nonreversible Markov Chain Monte Carlo Algorithm

    E-Print Network [OSTI]

    Vucelja, Marija

    2015-01-01T23:59:59.000Z

    Markov Chain Monte Carlo algorithms are invaluable numerical tools for exploring stationary properties of physical systems -- in particular when direct sampling is not feasible. They are widely used in many areas of physics and other sciences. Most common implementations are done with reversible Markov chains -- Markov chains that obey detailed balance. Reversible Markov chains are sufficient in order for the physical system to relax to equilibrium, but it is not necessary. Here we review several works that use "lifted" or nonreversible Markov chains, which violate detailed balance, yet still converge to the correct stationary distribution (they obey the global balance condition). In certain cases, the acceleration is a square root improvement at most, to the conventional reversible Markov chains. We introduce the problem in a way that makes it accessible to non-specialists. We illustrate the method on several representative examples (sampling on a ring, sampling on a torus, an Ising model on a complete graph...

  6. 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.

  7. 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.

  8. MONTE-CARLO BURNUP CALCULATION UNCERTAINTY QUANTIFICATION AND PROPAGATION DETERMINATION

    SciTech Connect (OSTI)

    Nichols, T.; Sternat, M.; Charlton, W.

    2011-05-08T23:59:59.000Z

    MONTEBURNS is a Monte-Carlo depletion routine utilizing MCNP and ORIGEN 2.2. Uncertainties exist in the MCNP transport calculation, but this information is not passed to the depletion calculation in ORIGEN or saved. To quantify this transport uncertainty and determine how it propagates between burnup steps, a statistical analysis of a multiple repeated depletion runs is performed. The reactor model chosen is the Oak Ridge Research Reactor (ORR) in a single assembly, infinite lattice configuration. This model was burned for a 25.5 day cycle broken down into three steps. The output isotopics as well as effective multiplication factor (k-effective) were tabulated and histograms were created at each burnup step using the Scott Method to determine the bin width. It was expected that the gram quantities and k-effective histograms would produce normally distributed results since they were produced from a Monte-Carlo routine, but some of results do not. The standard deviation at each burnup step was consistent between fission product isotopes as expected, while the uranium isotopes created some unique results. The variation in the quantity of uranium was small enough that, from the reaction rate MCNP tally, round off error occurred producing a set of repeated results with slight variation. Statistical analyses were performed using the {chi}{sup 2} test against a normal distribution for several isotopes and the k-effective results. While the isotopes failed to reject the null hypothesis of being normally distributed, the {chi}{sup 2} statistic grew through the steps in the k-effective test. The null hypothesis was rejected in the later steps. These results suggest, for a high accuracy solution, MCNP cell material quantities less than 100 grams and greater kcode parameters are needed to minimize uncertainty propagation and minimize round off effects.

  9. 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...

  10. 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...

  11. 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.

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

    E-Print Network [OSTI]

    Andreas Hrtel; Mathijs Janssen; Sela Samin; Ren 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.

  13. Electromagnetic Field Theory

    E-Print Network [OSTI]

    Hart, Gus

    Electromagnetic Field Theory BO THID? UPSILON BOOKS #12;#12;ELECTROMAGNETIC FIELD THEORY #12;#12;Electromagnetic Field Theory BO THID? Swedish Institute of Space Physics and Department of Astronomy and Space, Sweden UPSILON BOOKS · COMMUNA AB · UPPSALA · SWEDEN #12;Also available ELECTROMAGNETIC FIELD THEORY

  14. 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.

  15. 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 ...

  16. Quantum Monte Carlo Calculations Applied to Magnetic Molecules

    SciTech Connect (OSTI)

    Larry Engelhardt

    2006-08-09T23:59:59.000Z

    We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these ideas in hand, we then provide a detailed explanation of the current QMC method in Chapter 4. The remainder of the thesis is devoted to presenting specific results: Chapters 5 and 6 contain articles in which this method has been used to answer general questions that are relevant to broad classes of systems. Then, in Chapter 7, we provide an analysis of four different species of magnetic molecules that have recently been synthesized and studied. In all cases, comparisons between QMC calculations and experimental data allow us to distinguish a viable microscopic model and make predictions for future experiments. In Chapter 8, the infamous ''negative sign problem'' is described in detail, and we clearly indicate the limitations on QMC that are imposed by this obstacle. Finally, Chapter 9 contains a summary of the present work and the expected directions for future research.

  17. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    SciTech Connect (OSTI)

    Drosg, M. [Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Wien (Austria)

    2011-12-13T23:59:59.000Z

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of {sup 3}He(n,n){sup 3}He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data due to the inclusion of the missing outgoing self-attenuation that amounts to up to 15%.

  18. 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.

  19. 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.

  20. 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.

  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. 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.

  3. Electromagnetic Theory 1 /56 Electromagnetic Theory

    E-Print Network [OSTI]

    Bicknell, Geoff

    Electromagnetic Theory 1 /56 Electromagnetic Theory Summary: · Maxwell's equations · EM Potentials · Equations of motion of particles in electromagnetic fields · Green's functions · Lienard-Weichert potentials · Spectral distribution of electromagnetic energy from an arbitrarily moving charge #12;Electromagnetic

  4. Hybrid Radiosity/Monte Carlo Methods Peter Shirley

    E-Print Network [OSTI]

    Shirley, Peter

    important of which are: continuous random variable, probability density function, expected value an elementary probability theory book (particularly the sections on continuous, rather than discrete, random density function, p, associated with x (the relationship is denoted x p). If x ranges over some region S

  5. Monte Carlo Simulations of Microchannel Plate Based, Fast-Gated X-Ray Imagers

    SciTech Connect (OSTI)

    Wu., M., Kruschwitz, C.

    2011-02-01T23:59:59.000Z

    This is a chapter in a book titled Applications of Monte Carlo Method in Science and Engineering Edited by: Shaul Mordechai ISBN 978-953-307-691-1, Hard cover, 950 pages Publisher: InTech Publication date: February 2011

  6. 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.

  7. E-Print Network 3.0 - atlas monte carlo Sample Search Results

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

    carlo Search Powered by Explorit Topic List Advanced Search Sample search results for: atlas monte carlo Page: << < 1 2 3 4 5 > >> 1 NSF UChicago: Tier 2 and Tier 3 1 Tier 2 and...

  8. 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

  9. Particle-In-Cell/Monte Carlo Simulation of Ion Back Bombardment in Photoinjectors

    E-Print Network [OSTI]

    Qiang, Ji

    2009-01-01T23:59:59.000Z

    on the photocathode in rf guns are order of magnitude lowerthan that in a dc gun. A higher rf frequency helpsof the cathode in rf guns. Keywords: particle-in-cell/Monte

  10. 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...

  11. 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.

  12. 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 ...

  13. 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

  14. Monte Carlo simulation model for electromagnetic scattering from vegetation and inversion of vegetation parameters

    E-Print Network [OSTI]

    Wang, Li-Fang, Ph. D. Massachusetts Institute of Technology

    2007-01-01T23:59:59.000Z

    In this thesis research, a coherent scattering model for microwave remote sensing of vegetation canopy is developed on the basis of Monte Carlo simulations. An accurate model of vegetation structure is essential for the ...

  15. 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; Valdr, Giovanni, E-mail: giovanni.valdre@unibo.it [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Universit 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, Universit di Bologna Alma Mater Studiorum Piazza di Porta San Donato 1, 40126 Bologna (Italy); Tosoni, Sergio [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 1, E-08028 Barcelona (Spain)] [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 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.

  16. Comparison of value-added models for school ranking and classification: a Monte Carlo study

    E-Print Network [OSTI]

    Wang, Zhongmiao

    2009-05-15T23:59:59.000Z

    COMPARISON OF VALUE-ADDED MODELS FOR SCHOOL RANKING AND CLASSIFICATION: A MONTE CARLO STUDY A Dissertation by ZHONGMIAO WANG Submitted to the Office of Graduate Studies of Texas A&M University... AND CLASSIFICATION: A MONTE CARLO STUDY A Dissertation by ZHONGMIAO WANG Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Approved by: Co...

  17. Elements of number theory

    E-Print Network [OSTI]

    Harbour, Daniel, 1975-

    2003-01-01T23:59:59.000Z

    The dissertation argues for the necessity of a morphosemantic theory of number, that is, a theory of number serviceable both to semantics and morphology. The basis for this position, and the empirical core of the dissertation, ...

  18. 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)

  19. 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.

  20. Game Theory Kenneth Prestwich

    E-Print Network [OSTI]

    Prestwich, Ken

    ...................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................... ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ......... . . . . . . ESS Game theory modeling: Hawks dashed line and Doves solid line. #12;Game Theory Kenneth Prestwich ...................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................... ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ............. ......... . . . . . . ESS Game theory modeling: Hawks dashed line and Doves solid line. #12;c 1999 by Kenneth Prestwich. All are available on-line at: http: science.holycross.edu departments biology kprestwi behavior ESS ESS index frmset

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

    SciTech Connect (OSTI)

    Fernndez-Torre, Delia [Departamento de Fsica Terica de la Materia Condensada, Universidad Autnoma 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 Miano, lava (Spain); Instituto de Catlisis y Petroleoqumica, CSIC, C/ Marie Curie 2, E-28049 Madrid (Spain); Ganduglia-Pirovano, M. Vernica [Instituto de Catlisis y Petroleoqumica, CSIC, C/ Marie Curie 2, E-28049 Madrid (Spain); Prez, Rubn, E-mail: ruben.perez@uam.es [Departamento de Fsica Terica de la Materia Condensada, Universidad Autnoma de Madrid, E-28049 Madrid (Spain); Condensed Matter Physics Center (IFIMAC), Universidad Autnoma 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 HH 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.

  2. Monte Carlo simulations of dose near a nonradioactive gold seed

    SciTech Connect (OSTI)

    Chow, James C. L.; Grigorov, Grigor N. [Department of Radiation Oncology, University of Toronto and Radiation Medicine Program, Princess Margaret Hospital, 610 University Avenue, Toronto, ON N2G 1G3 (Canada) and Department of Physics, University of Waterloo, 200 University Avenue West, Waterloo, ON N2L 3G1 (Canada); Medical Physics Department, Grand River Regional Cancer Center, Grand River Hospital, 835 King Street West, Kitchener, ON N2G 1G3 (Canada)

    2006-12-15T23:59:59.000Z

    The relative doses and hot/cold spot positions around a non-radioactive gold seed, irradiated by a 6 or 18 MV photon beam in water, were calculated using Monte Carlo simulation. Phase space files of 6 and 18 MV photon beams with a field size of 1x1 cm{sup 2} were generated by a Varian 21 EX linear accelerator using the EGSnrc and BEAMnrc code. The seed (1.2x1.2x3.2 mm{sup 3}) was positioned at the isocenter in a water phantom (20x20x20 cm{sup 2}) with source-to-axis distance=100 cm. For the single beam geometry, the relative doses (normalized to the dose at 5 mm distance above the isocenter) at the upstream seed surface were calculated to be 1.64 and 1.56 for the 6 and 18 MV beams respectively when the central beam axis (CAX) is parallel to the width of the seed. These doses were slightly higher than those (1.58 and 1.52 for 6 and 18 MV beams respectively) calculated when the CAX is perpendicular to the width of the seed. Compared to the relative dose profiles with the same beam geometry without the seed in the water phantom, the presence of the seed affects the dose distribution at about 3 mm distance beyond both the upstream and downstream seed surface. For a pair of opposing beams with equal and unequal beam weight, the hot and cold spots of both opposing beams were mixed. For a 360 degree photon arc around the longitudinal axis of the seed, the relative dose profile along the width of the seed was similar to that of the opposing beam pair, except the former geometry has a larger dose gradient near the seed surface. In this study, selected results from our simulation were compared to previous measurements using film dosimetry.

  3. 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.

  4. 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.

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

    E-Print Network [OSTI]

    Michael Czakon; Michael Krmer; 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.

  6. 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.

  7. 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.

  8. 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, Gttingen 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 inout 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 inout 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 inout imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The inout 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. A density-functional theory investigation of cluster formation in an effective-potential model of dendrimers

    E-Print Network [OSTI]

    Davide Pini

    2014-07-04T23:59:59.000Z

    We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple occupancy of the lattice sites. The phase diagram is investigated by density-functional theory (DFT) without making any a priori assumption on the functional form of the density profile or on the type of crystal lattice. As the average density $\\rho$ is increased, the system displays first a transition from a fluid to a bcc phase, and subsequently to hcp and fcc phases. In the inhomogeneous region, the behavior is that found in previous investigations of this class of cluster-forming potentials. Specifically, the particles arrange into clusters strongly localized at the lattice sites, and the lattice constant depends very weakly on $\\rho$, leading to an occupancy number of the sites which is a nearly linear function of $\\rho$. These results are compared to those predicted by the more widespread approach, in which the DFT minimization is carried out by representing the density profile by a given functional form depending on few variational parameters. We find that for the model potential studied here, the latter approach recovers most of the predictions of the unconstrained minimization.

  14. Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses

    SciTech Connect (OSTI)

    Kerisit, Sebastien N.; Ryan, Joseph V.; Pierce, Eric M.

    2013-10-15T23:59:59.000Z

    Aluminum is one of the most common components included in nuclear waste glasses. Therefore, Monte Carlo (MC) simulations were carried out to investigate the influence of aluminum on the rate and mechanism of dissolution of sodium borosilicate glasses in static conditions. The glasses studied were in the compositional range (70-2x)% SiO2 x% Al2O3 15% B2O3 (15+x)% Na2O, where 0 ? x ? 15%. The simulation results show that increasing amounts of aluminum in the pristine glasses slow down the initial rate of dissolution as determined from the rate of boron release. However, the extent of corrosion - as measured by the total amount of boron release - initially increases with addition of Al2O3, up to 5 Al2O3 mol%, but subsequently decreases with further Al2O3 addition. The MC simulations reveal that this behavior is due to the interplay between two opposing mechanisms: (1) aluminum slows down the kinetics of hydrolysis/condensation reactions that drive the reorganization of the glass surface and eventual formation of a blocking layer; and (2) aluminum strengthens the glass thereby increasing the lifetime of the upper part of its surface and allowing for more rapid formation of a blocking layer. Additional MC simulations were performed whereby a process representing the formation of a secondary aluminosilicate phase was included. Secondary phase formation draws dissolved glass components out of the aqueous solution, thereby diminishing the rate of condensation and delaying the formation of a blocking layer. As a result, the extent of corrosion is found to increase continuously with increasing Al2O3 content, as observed experimentally. For Al2O3 < 10 mol%, the MC simulations also indicate that, because the secondary phase solubility eventually controls the aluminum content in the part of the altered layer in contact with the bulk aqueous solution, the dissolved aluminum and silicon concentrations at steady state are not dependent on the Al2O3 content of the pristine aluminoborosilicate glass.

  15. Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses

    SciTech Connect (OSTI)

    Kerisit, Sebastien [Pacific Northwest National Laboratory (PNNL); Ryan, Joseph V [Pacific Northwest National Laboratory (PNNL); Pierce, Eric M [ORNL

    2013-01-01T23:59:59.000Z

    Aluminum is one of the most common components included in nuclear waste glasses. Therefore, Monte Carlo (MC) simulations were carried out to investigate the influence of aluminum on the rate and mechanism of dissolution of sodium borosilicate glasses in static conditions. The glasses studied were in the compositional range (70 2x)% SiO2x% Al2O3 15% B2O3 (15 + x)% Na2O, where 0 x 15%. The simulation results show that increasing amounts of aluminum in the pristine glasses slow down the initial rate of dissolution as determined from the rate of boron release. However, the extent of corrosion as measured by the total amount of boron release initially increases with addition of Al2O3, up to 5 mol% Al2O3, but subsequently decreases with further Al2O3 addition. The MC simulations reveal that this behavior is due to the interplay between two opposing mechanisms: (1) aluminum slows down the kinetics of hydrolysis/condensation reactions that drive the reorganization of the glass surface and eventual formation of a blocking layer; and (2) aluminum strengthens the glass thereby increasing the lifetime of the upper part of its surface and allowing for more rapid formation of a blocking layer. Additional MC simulations were performed whereby a process representing the formation of a secondary aluminosilicate phase was included. Secondary phase formation draws dissolved glass components out of the aqueous solution, thereby diminishing the rate of condensation and delaying the formation of a blocking layer. As a result, the extent of corrosion is found to increase continuously with increasing Al2O3 content, as observed experimentally. For Al2O3 < 10 mol%, the MC simulations also indicate that, because the secondary phase solubility eventually controls the aluminum content in the part of the altered layer in contact with the bulk aqueous solution, the dissolved aluminum and silicon concentrations at steady state are not dependent on the Al2O3 content of the pristine aluminoborosilicate glass.

  16. 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

  17. 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

  18. 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.

  19. Density Functional Theory Calculations of Mass Transport in UO2

    SciTech Connect (OSTI)

    Andersson, Anders D. [Los Alamos National Laboratory; Dorado, Boris [CEA; Uberuaga, Blas P. [Los Alamos National Laboratory; Stanek, Christopher R. [Los Alamos National Laboratory

    2012-06-26T23:59:59.000Z

    In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models. Finally, oxidation of UO{sub 2} and the importance of cluster formation for understanding thermodynamic and kinetic properties of UO{sub 2+x} are investigated.

  20. 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)

  1. 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.

  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. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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)

  11. 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)

  12. 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.

  13. A proposal for a standard interface between Monte Carlo tools and one-loop programs

    SciTech Connect (OSTI)

    Binoth, T.; Boudjema, F.; Dissertori, G.; Lazopoulos, A.; Denner, A.; Dittmaier, S.; Frederix, R.; Greiner, N.; Hoche, S.; Giele, W.; Skands, P.

    2010-01-01T23:59:59.000Z

    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 summarizes 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.

  14. Monte Carlo calculation of helical tomotherapy dose delivery

    SciTech Connect (OSTI)

    Zhao Yingli; Mackenzie, M.; Kirkby, C.; Fallone, B. G. [Department of Medical Physics, Cross Cancer Institute, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada) and Department of Physics, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada); Department of Medical Physics, Cross Cancer Institute, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada); Department of Medical Physics, Cross Cancer Institute, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2, Canada and Department of Physics, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada)

    2008-08-15T23:59:59.000Z

    Helical tomotherapy delivers intensity modulated radiation therapy using a binary multileaf collimator (MLC) to modulate a fan beam of radiation. This delivery occurs while the linac gantry and treatment couch are both in constant motion, so the beam describes, from a patient/phantom perspective, a spiral or helix of dose. The planning system models this continuous delivery as a large number (51) of discrete gantry positions per rotation, and given the small jaw/fan width setting typically used (1 or 2.5 cm) and the number of overlapping rotations used to cover the target (pitch often <0.5), the treatment planning system (TPS) potentially employs a very large number of static beam directions and leaf opening configurations to model the modulated fields. All dose calculations performed by the system employ a convolution/superposition model. In this work the authors perform a full Monte Carlo (MC) dose calculation of tomotherapy deliveries to phantom computed tomography (CT) data sets to verify the TPS calculations. All MC calculations are performed with the EGSnrc-based MC simulation codes, BEAMnrc and DOSXYZnrc. Simulations are performed by taking the sinogram (leaf opening versus time) of the treatment plan and decomposing it into 51 different projections per rotation, as does the TPS, each of which is segmented further into multiple MLC opening configurations, each with different weights that correspond to leaf opening times. Then the projection is simulated by the summing of all of the opening configurations, and the overall rotational treatment is simulated by the summing of all of the projection simulations. Commissioning of the source model was verified by comparing measured and simulated values for the percent depth dose and beam profiles shapes for various jaw settings. The accuracy of the MLC leaf width and tongue and groove spacing were verified by comparing measured and simulated values for the MLC leakage and a picket fence pattern. The validated source and MLC configuration were then used to simulate a complex modulated delivery from fixed gantry angle. Further, a preliminary rotational treatment plan to a delivery quality assurance phantom (the 'cheese' phantom) CT data set was simulated. Simulations were compared with measured results taken with an A1SL ionization chamber or EDR2 film measurements in a water tank or in a solid water phantom, respectively. The source and MLC MC simulations agree with the film measurements, with an acceptable number of pixels passing the 2%/1 mm gamma criterion. 99.8% of voxels of the MC calculation in the planning target volume (PTV) of the preliminary plan passed the 2%/2 mm gamma value test. 87.0% and 66.2% of the voxels in two organs at risk (OARs) passed the 2%/2 mm tests. For a 3%/3 mm criterion, the PTV and OARs show 100%, 93.2%, and 86.6% agreement, respectively. All voxels passed the gamma value test with a criterion of 5%/3 mm. The TomoTherapy TPS showed comparable results.

  15. A Model Collision Operator for Orbit Averaged Monte Carlo Codes

    SciTech Connect (OSTI)

    Hellsten, T.; Johnson, T. [Alfven Laboratory, School of Electrical Engineering, KTH, Association VR-Euratom (Sweden)

    2006-11-30T23:59:59.000Z

    Modelling of fast ion populations, e.g. during ion cyclotron resonance heating, requires accurate treatment of both the fast ions and the thermal populations, while retaining the effects of wide guiding centre orbits. Often the ion-ion collisions are modelled as test particles colliding against a Maxwellian background. However, this type of operator generates a transport of thermal ions on the time scale of ion-ion collisions, and not on the ion-electron time scale as suggested by neoclassical theory. Various approaches have been made to correct this defect. Here we introduce a radial electric field so that the friction between the trapped and passing ions balances the diffusion due to ion-ion collisions.

  16. 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.

  17. 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 WisconsinMadison, 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.

  18. 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.

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

    E-Print Network [OSTI]

    Demchik, Vadim

    2010-01-01T23:59:59.000Z

    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.

  20. 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.

  1. Milagro Version 2 An Implicit Monte Carlo Code for Thermal Radiative Transfer: Capabilities, Development, and Usage

    SciTech Connect (OSTI)

    T.J. Urbatsch; T.M. Evans

    2006-02-15T23:59:59.000Z

    We have released Version 2 of Milagro, an object-oriented, C++ code that performs radiative transfer using Fleck and Cummings' Implicit Monte Carlo method. Milagro, a part of the Jayenne program, is a stand-alone driver code used as a methods research vehicle and to verify its underlying classes. These underlying classes are used to construct Implicit Monte Carlo packages for external customers. Milagro-2 represents a design overhaul that allows better parallelism and extensibility. New features in Milagro-2 include verified momentum deposition, restart capability, graphics capability, exact energy conservation, and improved load balancing and parallel efficiency. A users' guide also describes how to configure, make, and run Milagro2.

  2. 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.

  3. 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.

  4. 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.

  5. A study of the contrast of a submerged disc using Monte Carlo techniques

    E-Print Network [OSTI]

    Hagan, Donald Frank

    2012-06-07T23:59:59.000Z

    A STUDY OF THE CONTRAST OF A SUBMERGED DISC USING MONTE CARLO TECHNIQUES A Thesis by DONALD FRANK HAGAN Submitted to the Graduate College of Texas A&M University in partial fulfillment of the requirement for the degree of MASTER OF SCIENCE... December 1980 Major Subject: Physics A STUDY OF THE CONTRAST OF A SUBMERGED DISC USING MONTE CARLO TECHNIQUES A Thesis by DONALD FRANK HAGAN Approved as to sty1e and content by: (Chairman of Committee) (Head of Department) (Member) (Member...

  6. 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

  7. Utility Theory Social Intelligence

    E-Print Network [OSTI]

    Polani, Daniel

    Utility Theory Social Intelligence Daniel Polani Utility Theory ­ p.1/15 Utilities: Motivation Consider: game scenario For Instance: 2-or-more players Necessary: development of concept for utilities decisions sequential decisions (time) games Utility The Prototypical Scenario Consider: agent that can take

  8. 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.

  9. 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.

  10. The Theory Of Gravity

    E-Print Network [OSTI]

    A. A. Logunov

    2002-10-21T23:59:59.000Z

    In the framework of the special theory of relativity, the relativistic theory of gravitation (RTG) is constructed. The energy-momentum tensor density of all the matter fields (including gravitational one) is treated as a source of the gravitational field. The energy-momentum and the angular momentum conservation laws are fulfilled in this theory. Such an approach permits us to unambiguously construct the gravitional field theory as a gauge theory. According to the RTG, the homogeneous and isotropic Universe is to be ``flat''. It evolves cyclewise from some maximal density to the minimal one, etc. The book is designed for scientific workers, post-graduates and upper-year students majoring in theoretical physics.

  11. Inverted List Kinetic Monte Carlo with Rejection ap-plied to Directed Self-Assembly of Epitaxial Growth

    E-Print Network [OSTI]

    Schulze, Tim

    Inverted List Kinetic Monte Carlo with Rejection ap- plied to Directed Self-Assembly of Epitaxial of subsequently deposited material using a kinetic Monte Carlo algorithm that combines the use of inverted lists finding is that the relative performance of the inverted list algorithm improves with increasing system

  12. Quasi-Monte Carlo simulation of the light environment of plants Mikolaj CieslakA,E,F

    E-Print Network [OSTI]

    Prusinkiewicz, Przemyslaw

    Quasi-Monte Carlo simulation of the light environment of plants Mikolaj CieslakA,E,F , Christiane-based CARIBU software (Chelle et al. 2004),and we showthat thesetwo programs produceconsistent results. Wealso assessed theperformance oftheRQMCpath tracing algorithm by comparing it with Monte Carlo path tracing

  13. 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...

  14. 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

  15. 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

  16. 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, Universit 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

  17. Density Functional Theory and Reaction Kinetics Studies of the WaterGas Shift Reaction on PtRe Catalysts

    SciTech Connect (OSTI)

    Carrasquillo-Flores, Ronald; Gallo, Jean Marcel R.; Hahn, Konstanze; Dumesic, James A.; Mavrikakis, Manos

    2013-12-01T23:59:59.000Z

    Periodic, self-consistent density functional theory calculations (DFT-GGA-PW91) on Pt(111) and Pt3Re(111) surfaces, reaction kinetics measurements, and microkinetic modeling are employed to study the mechanism of the watergas shift (WGS) reaction over Pt and PtRe catalysts. The values of the reaction rates and reaction orders predicted by the model are in agreement with the ones experimentally determined; the calculated apparent activation energies are matched to within 6% of the experimental values. The primary reaction pathway is predicted to take place through adsorbed carboxyl (COOH) species, whereas formate (HCOO) is predicted to be a spectator species. We conclude that the clean Pt(111) is a good representation of the active site for the WGS reaction on Pt catalysts, whereas the active sites on the PtRe alloy catalyst likely contain partially oxidized metal ensembles.

  18. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

    SciTech Connect (OSTI)

    Lopata, Kenneth A.; Govind, Niranjan

    2013-11-12T23:59:59.000Z

    We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range 0 to 50 eV. The absorbing potential removes spurious high energy finite basis artifacts, yielding correct bound to bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.

  19. 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.

  20. Hamilton-Jacobi Theory in k-Symplectic Field Theories

    E-Print Network [OSTI]

    M. De Len; D. Martn De Diego; J. C. Marrero; M. Salgado; S. Vilario

    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.

  1. 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

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. Quasi-Monte Carlo Simulation of the Light Environment of Plants Mikolaj Cieslak1,5

    E-Print Network [OSTI]

    Lemieux, Christiane

    Quasi-Monte Carlo Simulation of the Light Environment of Plants Mikolaj Cieslak1,5 , Christiane and Food Research Institute of New Zealand Limited Running Title: QMC Simulation of the Light Environment. In this paper, we will outline the RQMC path tracing algorithm that we use in our light environment program

  7. Reliability estimation by advanced Monte Carlo E. Zio and N. Pedroni

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Chapter 1 Reliability estimation by advanced Monte Carlo simulation E. Zio and N. Pedroni Energy for evaluating the reliability of a system, due to the modeling flexibility that it offers indiffer- ently, which points towards the failure domain of interest; the high-dimensional reliability problem

  8. 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

  9. VIM Monte Carlo versus CASMO comparisons for BWR advanced fuel designs

    SciTech Connect (OSTI)

    Pallotta, A.S. [Commonwealth Edison Co., Chicago, IL (United States); Blomquist, R.N. [Argonne National Lab., IL (United States)

    1994-03-01T23:59:59.000Z

    Eigenvalues and two-dimensional fission rate distributions computed with the CASMO-3G lattice physics code and the VIM Monte Carlo Code are compared. The cases assessed are two advanced commercial BWR pin bundle designs. Generally, the two codes show good agreement in K{sub inf}, fission rate distributions, and control rod worths.

  10. 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

  11. 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

  12. 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

  13. 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

  14. Monte Carlo calculations of pair production in high-intensity laser-plasma interactions

    E-Print Network [OSTI]

    Roland Duclous; John Kirk; Anthony Bell

    2010-10-21T23:59:59.000Z

    Gamma-ray and electron-positron pair production will figure prominently in laser-plasma experiments with next generation lasers. Using a Monte Carlo approach we show that straggling effects arising from the finite recoil an electron experiences when it emits a high energy photon, increase the number of pairs produced on further interaction with the laser fields.

  15. Monte Carlo Characterization of a Pulsed Laser-Wakefield Driven Monochromatic

    E-Print Network [OSTI]

    Umstadter, Donald

    Monte Carlo Characterization of a Pulsed Laser-Wakefield Driven Monochromatic X-Ray Source S. D determination of the incident X-ray energy by using unfolding techniques. I. INTRODUCTION HE Diocles laser light from the same laser system, producing monochromatic X-rays with energy and spectral width

  16. 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.

  17. Direct Simulation Monte Carlo of Inductively Coupled Plasma and Comparison with Experiments

    E-Print Network [OSTI]

    Economou, Demetre J.

    Direct Simulation Monte Carlo of Inductively Coupled Plasma and Comparison with Experiments Justine of Chemical Engineering, University of Houston, Houston, Texas 77204-4 792, USA ABSTRACT Direct simulation-density inductively coupled reactor with chlorine (electronegative) chemistry. Electron density and temperature were

  18. Optimisation of masked ion irradiation damage profiles in YBCO thin films by Monte Carlo simulation

    E-Print Network [OSTI]

    Webb, Roger P.

    Optimisation of masked ion irradiation damage profiles in YBCO thin films by Monte Carlo simulation production with a given mask structure. The results suggest that minimum ion scattering broadening tails with beam energy up to a few hundred keV, though the throughput is intrinsically low [1]. A combination

  19. 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.

  20. 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

  1. Equilibrium polymerization in sulphur: Monte Carlo simulations with a density functional based force field

    E-Print Network [OSTI]

    Equilibrium polymerization in sulphur: Monte Carlo simulations with a density functional based Messina, I-98166 Messina, Italy The equilibrium polymerization of sulphur is investigated by a combination leading to polymerization, and the results for the cohesive energy, structural and vibrational properties

  2. 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

  3. Collective enhancement of nuclear state densities by the shell model Monte Carlo approach

    E-Print Network [OSTI]

    zen, C; Nakada, H

    2015-01-01T23:59:59.000Z

    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.

  4. 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.

  5. 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

  6. Path-Integral Monte Carlo And The Squeezed Trapped Bose-Einstein Gas

    E-Print Network [OSTI]

    Mullin, William J.

    Path-Integral Monte Carlo And The Squeezed Trapped Bose-Einstein Gas Juan Pablo Fernández1 the gas becomes effectively two-dimensional (2D). We confirm the plausibility of this result by performing different estimates for the condensate fraction. For the ideal gas, we find that the PIMC column density

  7. 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.

  8. 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

  9. Anomalies and Invertible Field Theories

    E-Print Network [OSTI]

    Daniel S. Freed

    2014-06-21T23:59:59.000Z

    We give a modern geometric viewpoint on anomalies in quantum field theory and illustrate it in a 1-dimensional theory: supersymmetric quantum mechanics. This is background for the resolution of worldsheet anomalies in orientifold superstring theory.

  10. 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

  11. NASA Heliophysics Theory Program

    E-Print Network [OSTI]

    Lotko, William

    to the NASA Heliophysics Theory Program Proposal # 07-HTP07-0015 DYNAMICS OF MAGNETOSPHERE Announcement Number NNH07ZDA001N-HTP Dynamics of Magnetosphere-Ionosphere Coupling Project Summary Objectives

  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. 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...

  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. 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.

  16. 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.

  17. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Compostaje de aves de corralRouchey et al., 2005) Investigación previa #12;Disposal: Science and Theory · Se ha evaluado y documentado el, bovino Investigación previa #12;Disposal: Science and Theory · Experimento nro. 1 Impacto de la espuma en

  18. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Opciones para la eliminación · ¿Qué compostaje durante brotes de enfermedades Lista de contenido #12;Disposal: Science and Theory "Ante un brote brotes de IIAP #12;Disposal: Science and Theory · En 2004, se despoblaron 100 millones de aves en todo el

  19. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foam Used in Actual Outbreak · Water #12;Disposal: Science and Theory Water Based Foam Culling Demo · First large scale comparison · Two:46 (m:s) #12;Disposal: Science and Theory WV H5N2 AIV 2007 · AIV positive turkeys ­ 25,000 turkey farm

  20. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Las recomendaciones de campo se la espuma #12;Disposal: Science and Theory · Múltiples especies de aves pueden despoblarse con espuma cesación #12;Disposal: Science and Theory · Dentro de una especie, pueden existir variaciones ­ Los ánades

  1. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory 0 20 40 60 80 100 Compostaje #12;Disposal: Science and Theory · Delmarva fue de las primeras granjas en realizar el compostaje de en EE.UU. en los próximos 10 años. Pionera en compostaje en Delaware #12;Disposal: Science and Theory

  2. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foaming Options · Compressed Air Foam Systems (CAFS) · Foam Blower · Foam Generator · Nozzle Systems #12;Disposal: Science and Theory Compressed ­ Industry owned response team #12;Disposal: Science and Theory Commercial CAFS for Poultry · Poultry

  3. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Composting · Composting is defined drop #12;Disposal: Science and Theory Composting · Optimal composting ­ Carbon to nitrogen ratio (C;Disposal: Science and Theory Compost Composition · A variety of supplemental carbon materials have been

  4. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Poultry Farm Daily Disposal Methods 0;Disposal: Science and Theory First Composter in Delaware · Delmarva was of the first daily composting · 120 in USA over next 10 years #12;Disposal: Science and Theory Composting Procedure · Mixture ­ 1 ½ to 2

  5. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Gassing is a preferred #12;Disposal: Science and Theory Carbon Dioxide Gassing · Carbon dioxide (CO2) one of the standard sensitivity time #12;Disposal: Science and Theory · Argon-CO2 gas depopulation evaluated under laboratory

  6. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Procedimiento básico ­ Desarrollar una pila de carcasas y lecho. Compostaje masivo de emergencia #12;Disposal: Science and Theory de emergencia #12;Disposal: Science and Theory · Desarrollar planes antes de que ocurra una

  7. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Use of Composting · Composting has ­ British Columbia 2009 #12;Disposal: Science and Theory · Initial farm linked to NY LBM · Two additional and pile procedure Delmarva 2004 #12;Disposal: Science and Theory Delmarva 2004 · Composting used

  8. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Summary · Foam is currently a viable ­ Foam application directly to cage #12;Disposal: Science and Theory Legal Status of Foam · Procedure depopulation, culling, and euthanasia #12;Disposal: Science and Theory Acknowledgements · USDA AICAP2 · USDA

  9. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · El compostaje se ha usado como Virginia (2007) ­ British Columbia (2009) Uso del compostaje #12;Disposal: Science and Theory · Primera apilamiento Delmarva (2004) #12;Disposal: Science and Theory · El compostaje se usó para proteger una densa

  10. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Mass Emergency Composting · Basic ­ Create carcass and litter windrow #12;Disposal: Science and Theory Mass Emergency Composting · Basic cover ­ Clean and disinfect house ­ Sample for virus again #12;Disposal: Science and Theory Mass

  11. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Se ubica el carretón con el enfriamiento Ventiladores de túnel de viento #12;Disposal: Science and Theory · Se estaciona el remolque en uno: Science and Theory · Se usa un equipo de dos personas para hacer funcionar el sistema: ­ Operario del

  12. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · El compostaje se define como la: Science and Theory · Compostaje óptimo ­ Relación carbono/nitrógeno (C:N): 20:1 a 35:1 ­ Contenido de Compostaje #12;Disposal: Science and Theory · Se ha utilizado satisfactoriamente una variedad de materiales

  13. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Brief History of Foam 2004 ­ Bud and foam 2009 ­ No advantage for gas #12;Disposal: Science and Theory What is foam? · What is fire fighting system. #12;Disposal: Science and Theory Foam Composition · Foam can include ­ Mixture of surfactants

  14. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Previous Research · Composting, et.al. 2005; Bendfeldt et al., 2006; DeRouchey et al., 2005) #12;Disposal: Science and Theory: Science and Theory Scientific Validation of Composting · Experiment 1 Impact of foam on composting

  15. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foam Generator Setup · Drop off foam generator cart at one end of house #12;Disposal: Science and Theory Foam Generator Setup · Trailer parked generator attached to hose #12;Disposal: Science and Theory Foam Generation Begins · Team of two to operate

  16. 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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation Proposed Newcatalyst phasesData Files DataADVANCES IN TIME-RESOLVEDPlatinum Nanotubes.

  17. 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.

  18. Introduction to spherical field theory

    E-Print Network [OSTI]

    Dean Lee

    1998-11-12T23:59:59.000Z

    Spherical field theory is a new non-perturbative method for studying quantum field theories. It uses the spherical partial wave expansion to reduce a general d-dimensional Euclidean field theory into a set of coupled one-dimensional systems. The coupled one-dimensional systems are then converted to partial differential equations and solved numerically. We demonstrate the methods of spherical field theory by analyzing Euclidean phi^4 theory in two dimensions.

  19. General Examination in Theory August 2007

    E-Print Network [OSTI]

    Wolfe, Patrick J.

    as semiotics, hermeneutics, gender theory, and Adorno's critical theory. Place cognitive musicology within

  20. Research in particle theory

    SciTech Connect (OSTI)

    Mansouri, F.; Suranyi, P; Wijewardhana, L.C.R.

    1991-10-01T23:59:59.000Z

    In the test particle approximation, the scattering amplitude for two-particle scattering in (2+1)-dimensional Chern-Simons-Witten gravity and supergravity was computed and compared to the corresponding metric solutions. The formalism was then extended to the exact gauge theoretic treatment of the two-particle scattering problem and compared to 't Hooft's results from the metric approach. We have studied dynamical symmetry breaking in 2+1 dimensional field theories. We have analyzed strong Extended Technicolor (ETC) models where the ETC coupling is close to a critical value. There are effective scalar fields in each of the theories. We have worked our how such scalar particles can be produced and how they decay. The {phi}{sup 4} field theory was investigated in the Schrodinger representation. The critical behavior was extracted in an arbitrary number of dimensions in second order of a systematic truncation approximation. The correlation exponent agrees with known values within a few percent.

  1. A comparison of maximum likelihood and other estimators of eigenvalues from several correlated Monte Carlo samples

    SciTech Connect (OSTI)

    Beer, M.

    1980-12-01T23:59:59.000Z

    The maximum likelihood method for the multivariate normal distribution is applied to the case of several individual eigenvalues. Correlated Monte Carlo estimates of the eigenvalue are assumed to follow this prescription and aspects of the assumption are examined. Monte Carlo cell calculations using the SAM-CE and VIM codes for the TRX-1 and TRX-2 benchmark reactors, and SAM-CE full core results are analyzed with this method. Variance reductions of a few percent to a factor of 2 are obtained from maximum likelihood estimation as compared with the simple average and the minimum variance individual eigenvalue. The numerical results verify that the use of sample variances and correlation coefficients in place of the corresponding population statistics still leads to nearly minimum variance estimation for a sufficient number of histories and aggregates.

  2. Monte-Carlo Simulations for the optimisation of a TOF-MIEZE Instrument

    E-Print Network [OSTI]

    Weber, T; Georgii, R; Huler, W; Weichselbaumer, S; Bni, P; 10.1016/j.nima.2013.03.010

    2013-01-01T23:59:59.000Z

    The MIEZE (Modulation of Intensity with Zero Effort) technique is a variant of neutron resonance spin echo (NRSE), which has proven to be a unique neutron scattering technique for measuring with high energy resolution in magnetic fields. Its limitations in terms of flight path differences have already been investigated analytically for neutron beams with vanishing divergence. In the present work Monte-Carlo simulations for quasi-elastic MIEZE experiments taking into account beam divergence as well as the sample dimensions are presented. One application of the MIEZE technique could be a dedicated NRSE-MIEZE instrument at the European Spallation Source (ESS) in Sweden. The optimisation of a particular design based on Montel mirror optics with the help of Monte Carlo simulations will be discussed here in detail.

  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. Monte Carlo study of the performance of a time-of-flight multichopper spectrometer

    SciTech Connect (OSTI)

    Daemen, L.L.; Eckert, J.; Pynn, R. [and others

    1995-12-01T23:59:59.000Z

    The Monte Carlo method is a powerful technique for neutron transport studies. While it has been applied for many years to the study of nuclear systems, there are few codes available for neutron transport in the optical regime. The recent surge of interest in so-called next generation spallation neutron sources and the desire to design new and optimized instruments for these facilities has led us to develop a Monte Carlo code geared toward the simulation of neutron scattering instruments. The time-of-flight multichopper spectrometer, of which IN5 at the ILL is the prototypical example, is the first spectrometer studied with the code. Some of the results of a comparison between the IN5 performance at a reactor and at a Long Pulse Spallation Source (LPSS) are summarized here.

  5. 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...

  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. 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.

  8. 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...

  9. Rao-Blackwellised Interacting Markov Chain Monte Carlo for Electromagnetic Scattering Inversion

    E-Print Network [OSTI]

    Giraud, Franois

    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.

  10. 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.

  11. Using high performance computing and Monte Carlo simulation for pricing american options

    E-Print Network [OSTI]

    Cvetanoska, Verche

    2012-01-01T23:59:59.000Z

    High performance computing (HPC) is a very attractive and relatively new area of research, which gives promising results in many applications. In this paper HPC is used for pricing of American options. Although the American options are very significant in computational finance; their valuation is very challenging, especially when the Monte Carlo simulation techniques are used. For getting the most accurate price for these types of options we use Quasi Monte Carlo simulation, which gives the best convergence. Furthermore, this algorithm is implemented on both GPU and CPU. Additionally, the CUDA architecture is used for harnessing the power and the capability of the GPU for executing the algorithm in parallel which is later compared with the serial implementation on the CPU. In conclusion this paper gives the reasons and the advantages of applying HPC in computational finance.

  12. Monte Carlo validation experiments for the gas Cherenkov detectors at the National Ignition Facility and Omega

    SciTech Connect (OSTI)

    Rubery, M. S.; Horsfield, C. J. [Plasma Physics Department, AWE plc, Reading RG7 4PR (United Kingdom)] [Plasma Physics Department, AWE plc, Reading RG7 4PR (United Kingdom); Herrmann, H.; Kim, Y.; Mack, J. M.; Young, C.; Evans, S.; Sedillo, T.; McEvoy, A.; Caldwell, S. E. [Plasma Physics Department, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Plasma Physics Department, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Grafil, E.; Stoeffl, W. [Physics, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)] [Physics, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Milnes, J. S. [Photek Limited UK, 26 Castleham Road, St. Leonards-on-sea TN38 9NS (United Kingdom)] [Photek Limited UK, 26 Castleham Road, St. Leonards-on-sea TN38 9NS (United Kingdom)

    2013-07-15T23:59:59.000Z

    The gas Cherenkov detectors at NIF and Omega measure several ICF burn characteristics by detecting multi-MeV nuclear ? emissions from the implosion. Of primary interest are ? bang-time (GBT) and burn width defined as the time between initial laser-plasma interaction and peak in the fusion reaction history and the FWHM of the reaction history respectively. To accurately calculate such parameters the collaboration relies on Monte Carlo codes, such as GEANT4 and ACCEPT, for diagnostic properties that cannot be measured directly. This paper describes a series of experiments performed at the High Intensity ? Source (HI?S) facility at Duke University to validate the geometries and material data used in the Monte Carlo simulations. Results published here show that model-driven parameters such as intensity and temporal response can be used with less than 50% uncertainty for all diagnostics and facilities.

  13. Kinetic theory viscosity

    E-Print Network [OSTI]

    C. J. Clarke; J. E. Pringle

    2004-03-17T23:59:59.000Z

    We show how the viscous evolution of Keplerian accretion discs can be understood in terms of simple kinetic theory. Although standard physics texts give a simple derivation of momentum transfer in a linear shear flow using kinetic theory, many authors, as detailed by Hayashi & Matsuda 2001, have had difficulties applying the same considerations to a circular shear flow. We show here how this may be done, and note that the essential ingredients are to take proper account of, first, isotropy locally in the frame of the fluid and, second, the geometry of the mean flow.

  14. Surface tension of isotropic-nematic interfaces: Fundamental Measure Theory for hard spherocylinders

    E-Print Network [OSTI]

    Ren 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.

  15. Application of Maximum Entropy Method to Lattice Field Theory with a Topological Term

    E-Print Network [OSTI]

    M. Imachi; Y. Shinno; H. Yoneyama

    2003-09-22T23:59:59.000Z

    In Monte Carlo simulation, lattice field theory with a $\\theta$ term suffers from the sign problem. This problem can be circumvented by Fourier-transforming the topological charge distribution $P(Q)$. Although this strategy works well for small lattice volume, effect of errors of $P(Q)$ becomes serious with increasing volume and prevents one from studying the phase structure. This is called flattening. As an alternative approach, we apply the maximum entropy method (MEM) to the Gaussian $P(Q)$. It is found that the flattening could be much improved by use of the MEM.

  16. 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 CPUGPU 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 CPUGPU 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 CPUGPU duets. -- Highlights: We parallelize the Metropolis Monte Carlo (MMC) algorithm on one CPUGPU duet. The Adaptive Tempering Monte Carlo employs MMC and profits from this CPUGPU 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 CPUGPU parallelization includes dipoledipole and MieJones classic potentials.

  17. 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.

  18. 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.

  19. 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.

  20. 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.