Yeo, Sang Chul
Ammonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers ...
Monte Carlo Methods in Quantum Field Theory
I. Montvay
2007-05-30T23:59:59.000Z
In these lecture notes some applications of Monte Carlo integration methods in Quantum Field Theory - in particular in Quantum Chromodynamics - are introduced and discussed.
Exploring theory space with Monte Carlo reweighting
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun
2014-10-13T23:59:59.000Z
Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theoristsmore »and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less
Exploring theory space with Monte Carlo reweighting
Gainer, James S. [Univ. of Florida, Gainesville, FL (United States); Lykken, Joseph [Fermi National Accelerator Laboratory, Batavia, IL (United States); Matchev, Konstantin T. [Univ. of Florida, Gainesville, FL (United States); Mrenna, Stephen [Fermi National Accelerator Laboratory, Batavia, IL (United States); Park, Myeonghun [The Univ. of Tokyo, Kashiwa (Japan)
2014-10-01T23:59:59.000Z
Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theorists and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.
The Monte Carlo method in quantum field theory
Colin Morningstar
2007-02-20T23:59:59.000Z
This series of six lectures is an introduction to using the Monte Carlo method to carry out nonperturbative studies in quantum field theories. Path integrals in quantum field theory are reviewed, and their evaluation by the Monte Carlo method with Markov-chain based importance sampling is presented. Properties of Markov chains are discussed in detail and several proofs are presented, culminating in the fundamental limit theorem for irreducible Markov chains. The example of a real scalar field theory is used to illustrate the Metropolis-Hastings method and to demonstrate the effectiveness of an action-preserving (microcanonical) local updating algorithm in reducing autocorrelations. The goal of these lectures is to provide the beginner with the basic skills needed to start carrying out Monte Carlo studies in quantum field theories, as well as to present the underlying theoretical foundations of the method.
Monte Carlo tests of Orbital-Free Density Functional Theory
D. I. Palade
2014-12-12T23:59:59.000Z
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte Carlo simulations of the Kohn-Sham potentials. We find that the semiclassical form represents the statistical expectation value of the quantum nature. Based on the numerical results, we propose an empirical correction to the existing functional and an associated method to improve the Orbital-Free results.
Kevin Leung; Susan B. Rempe; Peter A. Schultz; Eduardo M. Sproviero; Victor S. Batista; Michael E. Chandross; Craig J. Medforth
2006-10-26T23:59:59.000Z
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional correctly predict the palladium porphine (PdP) low-spin ground state. PdP is found to adsorb preferentially on gold in a flat geometry, not in an edgewise geometry, in qualitative agreement with experiments on substituted porphyrins. It exhibits no covalent bonding to Au(111), and the binding energy is a small fraction of an eV. The DFT+U technique, parameterized to B3LYP predicted spin state ordering of the Mn d-electrons, is found to be crucial for reproducing the correct magnetic moment and geometry of the isolated manganese porphine (MnP) molecule. Adsorption of Mn(II)P on Au(111) substantially alters the Mn ion spin state. Its interaction with the gold substrate is stronger and more site-specific than PdP. The binding can be partially reversed by applying an electric potential, which leads to significant changes in the electronic and magnetic properties of adsorbed MnP, and ~ 0.1 Angstrom, changes in the Mn-nitrogen distances within the porphine macrocycle. We conjecture that this DFT+U approach may be a useful general method for modeling first row transition metal ion complexes in a condensed-matter setting.
Wang, Huihui; Meng, Lin; Liu, Dagang; Liu, Laqun [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China)] [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China)
2013-12-15T23:59:59.000Z
A particle-in-cell/Monte Carlo code is developed to rescale the microwave breakdown theory which is put forward by Vyskrebentsev and Raizer. The results of simulations show that there is a distinct error in this theory when the high energy tail of electron energy distribution function increases. A rescaling factor is proposed to modify this theory, and the change rule of the rescaling factor is presented.
A Look at general cavity theory through a code incorporating Monte Carlo techniques
Weyland, Mark Duffy
1989-01-01T23:59:59.000Z
A LOOK AT GENERAL CAVITY THEORY THROUGH A CODE INCORPORATING MONTE CARLO TECHNIQUES A Thesis by MARK DUFFY WEYLAND Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree... of MASTER OF SCIENCE December 1989 Major Subject: Health Physics A LOOK AT GENERAL CAVITY THEORY THROUGH A CODE INCORPORATING MONTE CARLO TECHNIQUES A Thesis by MARK DUFFY WEYLAND Approved as to style and content by: I hn W. Po ton air of Committee...
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.
Burns, Lori A [ORNL; Sherrill, David [Georgia Institute of Technology; Vazquez-Mayagoitia, Alvaro [ORNL; Sumpter, Bobby G [ORNL
2011-01-01T23:59:59.000Z
A systematic study of techniques for treating non-covalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength com- piled for molecular complexes of diverse size and nature. In particular, the effi- cacy of functionals deliberately crafted to encompass long-range forces, a posteri- ori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogen-bonded (HBC6) dissociation curves and a pairwise decomposition of a protein-ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X, M06-2X, B97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double- or robust triple- basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunc- tion with aug-cc-pVDZ, for a mean absolute deviation of 0.41 0.49 kcal/mol, and B3LYP-D3, B97-D3, B97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, af- fording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 0.38 kcal/mol.
Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory
Ydri, Badis
2015-01-01T23:59:59.000Z
This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of t...
Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory
Badis Ydri
2015-06-05T23:59:59.000Z
This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of the first part is added at the end of the book.
Monte Carlo and Renormalization Group Effective Potentials in Scalar Field Theories
J. R. Shepard; V. Dmitrašinovi?; J. A. McNeil
1994-12-29T23:59:59.000Z
We study constraint effective potentials for various strongly interacting $\\phi^4$ theories. Renormalization group (RG) equations for these quantities are discussed and a heuristic development of a commonly used RG approximation is presented which stresses the relationships among the loop expansion, the Schwinger-Dyson method and the renormalization group approach. We extend the standard RG treatment to account explicitly for finite lattice effects. Constraint effective potentials are then evaluated using Monte Carlo (MC) techniques and careful comparisons are made with RG calculations. Explicit treatment of finite lattice effects is found to be essential in achieving quantitative agreement with the MC effective potentials. Excellent agreement is demonstrated for $d=3$ and $d=4$, O(1) and O(2) cases in both symmetric and broken phases.
Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2013 (SNA-Cr alloys are investigated using Density Functional Theory (DFT) formalism, in the form of constrained non temperature, represent the key unknown entities critical to the development of viable fusion reactor design
A Look at general cavity theory through a code incorporating Monte Carlo techniques
Weyland, Mark Duffy
1989-01-01T23:59:59.000Z
material, the wall, being exponentially attenuated into the dosimeter, or the cavity. This assumption was investigated in this research using the Monte Carlo techniques in a modern computer code EGS4, Appropriate geometries were defined in the code and a... and relate the measured dose to that within the material, Monte Carlo techniques have been used to simulate the irradiation of various materials. The computer code EGS4 uses Monte Carlo techniques to simulate the randomness of radiation interactions...
V. Dorvilien; C. N. Patra; L. B. Bhuiyan; C. W. Outhwaite
2013-12-17T23:59:59.000Z
The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable, and uniformly charged. The polyion is immersed in a sea of equi-sized rigid ions embedded in a dielectric continuum. An in-depth comparison of the theoretically predicted zeta potentials, the mean electrostatic potentials, and the electrode-ion singlet density distributions is made with the corresponding Monte Carlo simulation data. The theories are seen to be consistent in their predictions that include variations in ionic diameters, electrolyte concentrations, and electrode surface charge densities, and are also capable of well reproducing some new and existing Monte Carlo results.
Gu, Heng
2010-01-14T23:59:59.000Z
A NUMERICAL SIMULATION OF THERMAL AND ELECTRICAL PROPERTIES OF NANO-FIBER NETWORK POLYMER COMPOSITES USING PERCOLATION THEORY AND MONTE CARLO METHOD A Thesis by HENG GU Submitted to the Office of Graduate Studies of Texas A... COMPOSITES USING PERCOLATION THEORY AND MONTE CARLO METHOD A Thesis by HENG GU Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of MASTER OF SCIENCE Approved by...
Propagation of uncertainties in the nuclear DFT models
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.
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), 2002; Level:5 TablesExports(Journal Article) |govInstrumentsmfrirtA Journey Inside the Complex andFOUR Los Phase 1Miller wins Early CareerSectionsA SearchMiniDFT
The tau leptons theory and experimental data: Monte Carlo, fits, software and systematic errors
Zbigniew Was
2014-12-09T23:59:59.000Z
Status of tau lepton decay Monte Carlo generator TAUOLA is reviewed. Recent efforts on development of new hadronic currents are presented. Multitude new channels for anomalous tau decay modes and parametrization based on defaults used by BaBar collaboration are introduced. Also parametrization based on theoretical considerations are presented as an alternative. Lesson from comparison and fits to the BaBar and Belle data is recalled. It was found that as in the past, in particular at a time of comparisons with CLEO and ALEPH data, proper fitting, to as detailed as possible representation of the experimental data, is essential for appropriate developments of models of tau decays. In the later part of the presentation, use of the TAUOLA program for phenomenology of W,Z,H decays at LHC is adressed. Some new results, relevant for QED bremsstrahlung in such decays are presented as well.
Wilkins, John
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Enrique R. Batista,1, * Jochen Heyd,2 Richard G. Hennig,3 for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional
Density Functional Theory (DFT) Simulated Annealing (SA)
(x,y,z) Z(x,y,z) - $ %) % $% *) uzR )(YL Vycor ," (CaCO3) #12;( %) % $% *) ! "+!" %, $*$ , #12;* (SiO2
Zhou, Qiong
2013-08-02T23:59:59.000Z
Discussion .............................................................................................................. 42 CHAPTER IV STUDY TWO: A MULTILEVEL ITEM RESPONSE THEORY ANALYSIS OF PISA 2009 DATA...
Direct test of the AdS/CFT correspondence by Monte Carlo studies of N=4 super Yang-Mills theory
Honda, Masazumi; Kim, Sang-Woo; Nishimura, Jun; Tsuchiya, Asato
2013-01-01T23:59:59.000Z
We perform nonperturbative studies of N=4 super Yang-Mills theory by Monte Carlo simulation. In particular, we calculate the correlation functions of chiral primary operators to test the AdS/CFT correspondence. Our results agree with the predictions obtained from the AdS side that the supersymmetry non-renormalization property is obeyed by the three-point functions but \\emph{not} by the four-point functions investigated in this paper. Instead of the lattice regularization, we use a novel regularization of the theory based on an equivalence in the large-N limit between the N=4 SU(N) theory on RxS^3 and a one-dimensional SU(N) gauge theory known as the plane-wave (BMN) matrix model. The equivalence extends the idea of large-N reduction to a curved space and, at the same time, overcomes the obstacle related to the center symmetry breaking. The adopted regularization preserves 16 supersymmetries, which is crucial in testing the AdS/CFT correspondence with the available computer resources.
Adsorption of silver dimer on graphene - A DFT study
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.
Cao, Jianshu
2012-01-01T23:59:59.000Z
(certain conditions to be elaborated below). Though our theory does provide all the information of system the energy eigen-representation of the system as the measure. Evidently, this angle is zero for a canonical Technologies, National University of Singapore, 117543, Singapore 2 Department of Chemistry, Massachusetts
Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures
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.
Cox, Stephen J.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom) [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Towler, Michael D. [Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom) [Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom); Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom) [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London Gower Street, London WC1E 6BT (United Kingdom)
2014-05-07T23:59:59.000Z
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I{sub h}, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I{sub h} and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.
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.
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, ...
Charge transport, configuration interaction and Rydberg states under density functional theory
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 ...
Bjørnstad, Ottar Nordal
Stability of titanium oxide phases in Kohn-Sham density functional theory A well known problem of stability of titanium oxide phases at room temperature. That is, anatase instead of rutile is predicted as the room temperature phase for titanium oxide. In this work we try to establish the reasons
Goddard III, William A.
activity of the proposed materials by density functional theory (DFT). Quantum mechanics was applied for automotive applications, sta- tionary/portable power supply, and as a component of hybrid energy systems1 reaction (HOR) at the anode.8 ORR mechanisms and electronic structures of ORR catalysts are widely
Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment
Tai, Yu-Chong
- actions in bcc Fe. Parameter-free electronic structure calculations like den- sity functional theory (DFT moments (DLM) molecular dynamics [1], magnetic empirical poten- tials [2
Dane, D. Merrill
1997-01-01T23:59:59.000Z
-Yevick closure, using an iterative Picard method. GF-D Theory does an excellent job of predicting pn, and m and does almost as well for PVT properties, especially at lower densities. Error increases slightly with both increasing density and increasing polymer...
Dane, D. Merrill
1997-01-01T23:59:59.000Z
11=0. I to 11=0.43) and polymer mole fractions (x=0.5 to x=1.O). Results were compared to theoretical calculations to assess the accuracy of two promising theories which have not been previously applied to rigid rod solutions. The Generalized Flory...
Boyer, Edmond
case in which coupled cluster theory is used to obtain the density and excitation energies for benchmark and highly accurate studies, they are still too demanding for standard applications. Another
Error Analysis in Nuclear Density Functional Theory
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.
(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures
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.
Theoretical Chemistry Theory, Computation, and
Gherman, Benjamin F.
1 23 Theoretical Chemistry Accounts Theory, Computation, and Modeling ISSN 1432-881X Volume 128). In order to explore the origin of this preference, density functional theory (DFT) calculations have been-terminus of nascent eubacterial proteins during protein synthesis [14]. As PDF is essential for bacterial survival
DFT Investigation of Osmium Terpyridinyl Complexes as Potential Optical Limiting Materials
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.
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.
The spacetime of double field theory: Review, remarks, and outlook
Hohm, Olaf
We review double field theory (DFT) with emphasis on the doubled spacetime and its generalized coordinate transformations, which unify diffeomorphisms and b-field gauge transformations. We illustrate how the composition ...
Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
Santana Palacio, Juan A [ORNL; Krogel, Jaron T [ORNL; Kim, Jeongnim [ORNL; Kent, Paul R [ORNL; Reboredo, Fernando A [ORNL
2015-01-01T23:59:59.000Z
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.
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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), 2002; Level:5(Million Cubic Feet) Oregon (Including Vehicle Fuel) (Million Cubic Feet)setsManagementProton ChannelMedia3/2012Quantifying the AerosolQuantum Monte
Metallic lithium by quantum Monte Carlo
Sugiyama, G.; Zerah, G.; Alder, B.J.
1986-12-01T23:59:59.000Z
Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effects are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.
A Monte Carlo algorithm for degenerate plasmas
Turrell, A.E., E-mail: a.turrell09@imperial.ac.uk; Sherlock, M.; Rose, S.J.
2013-09-15T23:59:59.000Z
A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the Fermi–Dirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electron–ion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.
Marcus, Ryan C. [Los Alamos National Laboratory
2012-07-25T23:59:59.000Z
MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.
Molecular simulations studies of gas adsorption in metal–organic frameworks
Chen, Linjiang
2014-06-30T23:59:59.000Z
Using computational tools ranging from molecular simulations – including both Monte Carlo and molecular dynamics methods – to quantum mechanical (QM) calculations (primarily at density functional theory (DFT) level), ...
Nonlocal Monte Carlo algorithms for statistical physics applications
Janke, Wolfhard
magnets to polymers or proteins, to mention only a few classical problems. Quantum statistical problems different theoretical approaches such as field theory or series expansions, and, of course, with experimentsNonlocal Monte Carlo algorithms for statistical physics applications Wolfhard Janke1 Institut fu
DFT --Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we
Ziegler, Tom
TRIBUTE DFT -- Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we had and considered it just another semi-empirical method.2 Tom, however, realized that DFT was ``Das Future Tool
Combining Strategies for Parallel Stochastic Approximation Monte Carlo Algorithm of Big Data
Lin, Fang-Yu
2014-10-15T23:59:59.000Z
of iterations and is prone to get trapped into local optima. On the other hand, Stochastic Approximation in Monte Carlo algorithm (SAMC), a very sophisticated algorithm in theory and applications, can avoid getting trapped into local optima and produce more...
Status of Monte-Carlo Event Generators
Hoeche, Stefan; /SLAC
2011-08-11T23:59:59.000Z
Recent progress on general-purpose Monte-Carlo event generators is reviewed with emphasis on the simulation of hard QCD processes and subsequent parton cascades. Describing full final states of high-energy particle collisions in contemporary experiments is an intricate task. Hundreds of particles are typically produced, and the reactions involve both large and small momentum transfer. The high-dimensional phase space makes an exact solution of the problem impossible. Instead, one typically resorts to regarding events as factorized into different steps, ordered descending in the mass scales or invariant momentum transfers which are involved. In this picture, a hard interaction, described through fixed-order perturbation theory, is followed by multiple Bremsstrahlung emissions off initial- and final-state and, finally, by the hadronization process, which binds QCD partons into color-neutral hadrons. Each of these steps can be treated independently, which is the basic concept inherent to general-purpose event generators. Their development is nowadays often focused on an improved description of radiative corrections to hard processes through perturbative QCD. In this context, the concept of jets is introduced, which allows to relate sprays of hadronic particles in detectors to the partons in perturbation theory. In this talk, we briefly review recent progress on perturbative QCD in event generation. The main focus lies on the general-purpose Monte-Carlo programs HERWIG, PYTHIA and SHERPA, which will be the workhorses for LHC phenomenology. A detailed description of the physics models included in these generators can be found in [8]. We also discuss matrix-element generators, which provide the parton-level input for general-purpose Monte Carlo.
Quantum Gibbs ensemble Monte Carlo
Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it [Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Calle Larga S. Marta DD2137, I-30123 Venezia (Italy); Moroni, Saverio, E-mail: moroni@democritos.it [DEMOCRITOS National Simulation Center, Istituto Officina dei Materiali del CNR and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)
2014-09-21T23:59:59.000Z
We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.
Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials
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.
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.
Optimal Transportation Theory with Repulsive Costs
Simone Di Marino; Augusto Gerolin; Luca Nenna
2015-06-15T23:59:59.000Z
This paper intents to present the state of art and recent developments of the optimal transportation theory with many marginals for a class of repulsive cost functions. We introduce some aspects of the Density Functional Theory (DFT) from a mathematical point of view, and revisit the theory of optimal transport from its perspective. Moreover, in the last three sections, we describe some recent and new theoretical and numerical results obtained for the Coulomb cost, the repulsive harmonic cost and the determinant cost.
The Spacetime of Double Field Theory: Review, Remarks, and Outlook
Olaf Hohm; Dieter Lust; Barton Zwiebach
2014-10-30T23:59:59.000Z
We review double field theory (DFT) with emphasis on the doubled spacetime and its generalized coordinate transformations, which unify diffeomorphisms and b-field gauge transformations. We illustrate how the composition of generalized coordinate transformations fails to associate. Moreover, in dimensional reduction, the O(d,d) T-duality transformations of fields can be obtained as generalized diffeomorphisms. Restricted to a half-dimensional subspace, DFT includes `generalized geometry', but is more general in that local patches of the doubled space may be glued together with generalized coordinate transformations. Indeed, we show that for certain T-fold backgrounds with non-geometric fluxes, there are generalized coordinate transformations that induce, as gauge symmetries of DFT, the requisite O(d,d;Z) monodromy transformations. Finally we review recent results on the \\alpha' extension of DFT which, reduced to the half-dimensional subspace, yields intriguing modifications of the basic structures of generalized geometry.
On the Reliability of System Identification: Applications of Bootstrap Theory
Kareem, Ahsan
1 On the Reliability of System Identification: Applications of Bootstrap Theory T. Kijewski & A of Notre Dame, Notre Dame, IN, USA Keywords: bootstrapping, system identification, Monte Carlo, damping
Testing trivializing maps in the Hybrid Monte Carlo algorithm
Georg P. Engel; Stefan Schaefer
2011-02-09T23:59:59.000Z
We test a recent proposal to use approximate trivializing maps in a field theory to speed up Hybrid Monte Carlo simulations. Simulating the CP^{N-1} model, we find a small improvement with the leading order transformation, which is however compensated by the additional computational overhead. The scaling of the algorithm towards the continuum is not changed. In particular, the effect of the topological modes on the autocorrelation times is studied.
Is Monte Carlo embarrassingly parallel?
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)
Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL
2014-01-01T23:59:59.000Z
This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.
Rabani, Eran
Communication: Embedded fragment stochastic density functional theory Daniel Neuhauser, Roi Baer (2014) Communication: Embedded fragment stochastic density functional theory Daniel Neuhauser,1,a) RoiÂ18 Recently, we formulated KS-DFT as a statistical theory in which the electron density is determined from
Moreira, E. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Henriques, J.M. [Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil); Azevedo, D.L. [Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil); Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Caetano, E.W.S., E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza-CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil); Albuquerque, E.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)
2011-04-15T23:59:59.000Z
Orthorhombic SrSnO{sub 3} was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap E(S{yields}{Gamma})=1.97eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO{sub 3}. The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO{sub 3} was achieved. -- Graphical abstract: Orthorhombic SrSnO{sub 3}: a view of the unit cell (left) and plots showing the calculated and experimental Raman spectra (right). Display Omitted Research highlights: {yields} We have performed DFT calculations on orthorhombic SrSnO{sub 3} crystals, obtaining their structural, electronical and optical properties. {yields} An indirect band gap was obtained, and anisotropic effective masses were found for both electrons and holes. {yields} The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be very sensitive to the plane of polarization of the incident light. {yields} The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum was achieved.
Monte Carlo: in the beginning and some great expectations
Metropolis, N.
1985-01-01T23:59:59.000Z
The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.
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.
Solovyeva, Alisa [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany); Pavanello, Michele [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Neugebauer, Johannes [Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany)
2012-05-21T23:59:59.000Z
Subsystem density-functional theory (DFT) is a powerful and efficient alternative to Kohn-Sham DFT for large systems composed of several weakly interacting subunits. Here, we provide a systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in explicit environments. This includes a small radical in a solvent shell, a {pi}-stacked guanine-thymine radical cation, and a benchmark application to a model for the special pair radical cation, which is a dimer of bacteriochlorophyll pigments, from the photosynthetic reaction center of purple bacteria. We investigate the differences in the spin densities resulting from subsystem DFT and Kohn-Sham DFT calculations. In these comparisons, we focus on the problem of overdelocalization of spin densities due to the self-interaction error in DFT. It is demonstrated that subsystem DFT can reduce this problem, while it still allows to describe spin-polarization effects crossing the boundaries of the subsystems. In practical calculations of spin densities for radicals in a given environment, it may thus be a pragmatic alternative to Kohn-Sham DFT calculations. In our calculation on the special pair radical cation, we show that the coordinating histidine residues reduce the spin-density asymmetry between the two halves of this system, while inclusion of a larger binding pocket model increases this asymmetry. The unidirectional energy transfer in photosynthetic reaction centers is related to the asymmetry introduced by the protein environment.
Time-dependent Internal DFT formalism and Kohn-Sham scheme
J. Messud
2009-11-05T23:59:59.000Z
We generalize to the time-dependent case the stationary Internal DFT / Kohn-Sham formalism presented in Ref. [14]. We prove that, in the time-dependent case, the internal properties of a self-bound system (as an atomic nuclei) are all defined by the internal one-body density and the initial state. We set-up a time-dependent Internal Kohn-Sham scheme as a practical way to compute the internal density. The main difference with the traditional DFT / Kohn-Sham formalism is the inclusion of the center-of-mass correlations in the functional.
TjT^f'Dft Ris#-R-442 Department of Reactor
Tf tf 4 otgiooRfc ©TjT^f'Dft Ris#-R-442 iK Department of Reactor Technology Annual Progress Report-R-442 DEPARTMENT OF REACTOR TECHNOLOGY ANNUAL PROGRESS REPORT 1 January - 31 December 1980 Abstract. The activities of the Department of Reactor Tech- nology at Riso during 1980 are described. The work is presented
A 9 Monte Carlo Simulations Michael Bachmann
Bachmann, Michael
generally called "thermal fluctua- tions") or "lose" energy by friction effects (dissipation). The total Reweighting methods 9 3.1 Single-histogram reweighting . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-ensemble Monte Carlo methods 12 4.1 Replica-exchange Monte Carlo method (parallel tempering
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.
Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model
Weise, Wolfram
Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model M 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
Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator...
Office of Scientific and Technical Information (OSTI)
Journal Article: Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator Physics Citation Details In-Document Search Title: Applications of FLUKA Monte Carlo Code for...
Gautam, P.; Gautam, D.; Chaudhary, R. P., E-mail: rpchaudhary65@gmail.com [Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)
2013-12-15T23:59:59.000Z
The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.
Revisiting HgCl2: A Solution- and Solid-State 199Hg NMR and ZORA-DFT Computational Study
Taylor, Robert E; Carver, Colin T; Larsen, Ross E; Dmitrenko, Olga; Bai, Shi; Dybowski, Cecil
2009-01-01T23:59:59.000Z
7 (1997), 333-336. [26] R. E. Taylor, Concepts Magn. Reson.DFT Computational Study R. E. Taylor 1 *, Colin T. Carver2522 USA *Corresponding author: R. E. Taylor Email address:
DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell
Katsumoto, Shingo
DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell- namics (MD) analysis of TiO2/solution in- terfaces related to photocatalysis and dye- sensitized solar
Monte Carlo simulation of quantum Zeno effect in the brain
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.
Progress at the interface of wave-function and density-functional theories
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.
Monte Carlo simulation in systems biology
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
THE BEGINNING of the MONTE CARLO METHOD
. 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
Multiple quadrature by Monte Carlo techniques
Voss, John Dietrich
1966-01-01T23:59:59.000Z
of a multiple integral ordinarily hopeless to attempt by 1 classical methods. " In this paper the Monte Carlo Method of numerical quadrature is used to integrate some functions that are extremely difficult and tedious to integrate by any other known... and the table of known values can be extended. The method developed here may also be used to evaluate the distribution at any desired values of the parameters . C HAP TER II THEORETICAL CONSIDERATIONS Hammersley has said: "Every Monte Carlo computation...
Kummel, Andrew C.
A density functional theory study of the correlation between analyte basicity, ZnPc adsorption Received 4 January 2009; accepted 27 April 2009; published online 28 May 2009 Density functional theory DFT of their electron donating ability or Lewis basicity. With the exception of the most basic analyte investigated
General purpose dynamic Monte Carlo with continuous energy for transient analysis
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)
Duality Symmetric String and M-Theory
David S. Berman; Daniel C. Thompson
2014-12-09T23:59:59.000Z
We review recent developments in duality symmetric string theory. We begin with the world sheet doubled formalism which describes strings in an extended space time with extra coordinates conjugate to winding modes. This formalism is T-duality symmetric and can accommodate non-geometric T-fold backgrounds which are beyond the scope of Riemannian geometry. Vanishing of the conformal anomaly of this theory can be interpreted as a set of spacetime equations for the background fields. These equations follow from an action principle that has been dubbed Double Field Theory (DFT). We review the aspects of generalised geometry relevant for DFT. We outline recent extensions of DFT and explain how, by relaxing the so-called strong constraint with a Scherk Schwarz ansatz, one can obtain backgrounds that simultaneously depend on both the regular and T-dual coordinates. This provides a purely geometric higher dimensional origin to gauged supergravities that arise from non-geometric compactification. We then turn to M-theory and describe recent progress in formulating an E_{n(n)} U-duality covariant description of the dynamics. We describe how spacetime may be extended to accommodate coordinates conjugate to brane wrapping modes and the construction of generalised metrics in this extend space that unite the bosonic fields of supergravity into a single object. We review the action principles for these theories and their novel gauge symmetries. We also describe how a Scherk Schwarz reduction can be applied in the M-theory context and the resulting relationship to the embedding tensor formulation of maximal gauged supergravities.
Fractured reservoir evaluation using Monte Carlo techniques
Sears, G.F.; Phillips, N.V.
1987-01-01T23:59:59.000Z
Pro forma cash-flow analysis of petroleum ventures usually is considered as a deterministic model. In the last 10 years, Monte Carlo analysis has allowed the introduction of probability distributions of input variables in place of single-valued functions. Reserve determination and rate scheduling in these current Monte Carlo techniques have relied on the volumetric formula, which works well in nonfractured reservoirs. Recent massive drilling in fractured reservoirs has rendered this approach unusable. This paper develops a variation of the Arps rate-cumulative equation as a basic model for the determination of the distribution of original reserves and the decline rates. Continuation of the Monte Carlo technique into net present value analysis and internal rate of return (IRR) is also developed.
Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations
Chempath, Shaji; Bell, Alexis T.; Predescu, Cristian
2008-01-01T23:59:59.000Z
calculated from path integral Monte Carlo(PIMC) and harmoniccalculated from path integral Monte Carlo (PIMC) andFunction from Path Integral Monte Carlo Simulations Shaji
Density Functional Theory investigations of titanium gamma-surfaces and stacking faults
Benoit, Magali; Morillo, Joseph
2015-01-01T23:59:59.000Z
Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interaction Models (EAM). The results are compared to previously published calculations and to predicting models. Their implications on the plastic properties of hcp-Ti are discussed.
Monte Carlo Tools for Jet Quenching
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.
Monte Carlo event reconstruction implemented with artificial neural networks
Tolley, Emma Elizabeth
2011-01-01T23:59:59.000Z
I implemented event reconstruction of a Monte Carlo simulation using neural networks. The OLYMPUS Collaboration is using a Monte Carlo simulation of the OLYMPUS particle detector to evaluate systematics and reconstruct ...
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Bokareva, Olga S; Bokarev, Sergey I; Kühn, Oliver
2015-01-01T23:59:59.000Z
We discuss the applicability of long-range separated density functional theory (DFT) to the prediction of electronic transitions of a particular photocatalytic system based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter is discussed for IrPS including its complexes with electron donors and acceptors used in photocatalysis. Particular attention is paid to the problems arising for a description of medium effects by a polarizable continuum model.
Subsystem real-time Time Dependent Density Functional Theory
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.
Computer Stochastics in Scalar Quantum Field Theory
C. B. Lang
1993-12-01T23:59:59.000Z
This is a series of lectures on Monte Carlo results on the non-perturbative, lattice formulation approach to quantum field theory. Emphasis is put on 4D scalar quantum field theory. I discuss real space renormalization group, fixed point properties and logarithmic corrections, partition function zeroes, the triviality bound on the Higgs mass, finite size effects, Goldstone bosons and chiral perturbation theory, and the determination of scattering phase shifts for some scalar models.
John von Neumann Institute for Computing Monte Carlo Protein Folding
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
Deterministic Simulation for Risk Management QuasiMonte Carlo beats
Papageorgiou, Anargyros
1 Deterministic Simulation for Risk Management QuasiMonte Carlo beats Monte Carlo for Value are widely used in pricing and risk management of complex financial instruments. Recently, quasiMonte Carlo and accuracy. In this paper we address the application of these deterministic methods to risk management. Our
Deterministic Simulation for Risk Management Quasi-Monte Carlo beats
Papageorgiou, Anargyros
1 Deterministic Simulation for Risk Management Quasi-Monte Carlo beats Monte Carlo for Value are widely used in pricing and risk management of complex financial instruments. Recently, quasi-Monte Carlo and accuracy. In this paper we address the application of these deterministic methods to risk management. Our
The DFT+Umol method and its application to the adsorption of CO on platinum model clusters
Soini, Thomas M.; Krüger, Sven [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany)] [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Rösch, Notker, E-mail: roesch@mytum.de [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany) [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, No. 16-16 Connexis, Singapore 138632 (Singapore)
2014-05-07T23:59:59.000Z
Semi-local DFT approximations are well-known for their difficulty with describing the correct site preference for the adsorption of CO molecules on (111) surfaces of several late transition metals. To address this problem originating from a residual self-interaction in the CO LUMO, we present the DFT+Umol approach which generalizes the empirical DFT+U correction to fragment molecular orbitals. This correction is applied to examine CO adsorption energies at various sites on the (111) facets of cuboctahedral clusters Pt{sub m}(CO){sub 8} (m = 79, 140, 225). The DFT+Umol correction leaves the electronic ground state of metal clusters, in particular their d-band structure, essentially unchanged, affecting almost exclusively the energy of the CO LUMO. As a result, that correction is significantly stronger for complexes at hollow sites, hence increases the propensity for adsorption at top sites. We also analyze competing edge effects on the (111) facets of the cluster models.
Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies
Goddard III, William A.
Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies Timo that these hydrocarbons all bind covalently (-bonds) to the surface, in agreement with the studies by Kua and Goddard on small Pt clusters. In nearly every case the structure of the adsorbed hydrocarbon achieves a saturated
K-effective of the world: and other concerns for Monte Carlo Eigenvalue calculations
Brown, Forrest B [Los Alamos National Laboratory
2010-01-01T23:59:59.000Z
Monte Carlo methods have been used to compute k{sub eff} and the fundamental model eigenfunction of critical systems since the 1950s. Despite the sophistication of today's Monte Carlo codes for representing realistic geometry and physics interactions, correct results can be obtained in criticality problems only if users pay attention to source convergence in the Monte Carlo iterations and to running a sufficient number of neutron histories to adequately sample all significant regions of the problem. Recommended best practices for criticality calculations are reviewed and applied to several practical problems for nuclear reactors and criticality safety, including the 'K-effective of the World' problem. Numerical results illustrate the concerns about convergence and bias. The general conclusion is that with today's high-performance computers, improved understanding of the theory, new tools for diagnosing convergence (e.g., Shannon entropy of the fission distribution), and clear practical guidance for performing calculations, practitioners will have a greater degree of confidence than ever of obtaining correct results for Monte Carlo criticality calculations.
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.
Hetero-twin formation during growth of nano-scale Al-TiN composites - experimental and DFT studies
Bhattacharyya, Dhriti [Los Alamos National Laboratory; Liu, Xiang - Yang [Los Alamos National Laboratory; Hoagland, Richard G [Los Alamos National Laboratory; Misra, Amit [Los Alamos National Laboratory; Genc, A [MSE, OSU; Fraser, H L [MSE, OSU
2009-01-01T23:59:59.000Z
It is well known that high stacking fault energy metals such as Al do not form either growth twins or mechanical twins easily. Although mechanical twins in nanocrystalline Al have been observed under certain conditions, growth twins have never been observed. In this work, the authors report for the first time, through transmission electron microscopy (TEM), that Al layers, when deposited on TiN layers, tend to grow in a twin relationship to both the TiN layer and the underlying Al layer. The TiN layers assume the orientation of the Al layers below. Calculations using density functional theory (DFT) show that nitrogen termination in the {l_brace}111{r_brace} growth plane of the TiN layers favors the growth of twin oriented Al layers over these TiN layers. This finding provides a way to create a twin-modulated structure in Al with the inclusion of intermediate nm-scale layer of an ionic solid such as TiN. Al metal is resistant to twinning, as it has a high stacking fault energy (SFE) of > 150 mJ/m. Although twins have been observed in nano-scale grains of Al, and predicted by molecular dynamics (MD) simulations in conditions when the nanoscale grains are plastically deformed, no process or phenomenon has been reported yet in which the deposition of an intermediate layer of a different material phase causes the subsequent layer of Al to be deposited in the twin orientation. The authors show in this paper that it is possible to form Al layers in twin orientation to each other across polar TiN layers, if these are grown so that both the Al and TiN layers have a {l_brace}111{r_brace} surface as their growth front. Since the deposition of Al and TiN layers is used in the formation of diffusion barriers, and the mechanical properties of these nanoscale multilayers are also seen to be exceptional, it is important to investigate and understand their structure at the nanometer length scale, and thence to be able to control it. Moreover, these findings point out a method of introducing nano-scale twins in high SFE materials in general, and can potentially improve the properties of nano-layered materials.
Random number stride in Monte Carlo calculations
Hendricks, J.S.
1990-01-01T23:59:59.000Z
Monte Carlo radiation transport codes use a sequence of pseudorandom numbers to sample from probability distributions. A common practice is to start each source particle a predetermined number of random numbers up the pseudorandom number sequence. This number of random numbers skipped between each source particles the random number stride, S. Consequently, the jth source particle always starts with the j{center dot}Sth random number providing correlated sampling'' between similar calculations. A new machine-portable random number generator has been written for the Monte Carlo radiation transport code MCNP providing user's control of the random number stride. First the new MCNP random number generator algorithm will be described and then the effects of varying the stride will be presented. 2 refs., 1 fig.
Density functional theory based generalized effective fragment potential method
Nguyen, Kiet A., E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); UES, Inc., Dayton, Ohio 45432 (United States); Pachter, Ruth, E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); Day, Paul N. [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45431 (United States)
2014-06-28T23:59:59.000Z
We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.
Saldin, Dilano
, University of Wisconsin Milwaukee, Milwaukee, WI 53211, USA 4 National Energy Technology Laboratory and Low Energy Electron Diffraction Joanna James1 , Dilano K. Saldin2 , T. Zheng3 , W. T. Tysoe3 Theory (DFT) calculations have played a key role in the growing list of surface species whose structure
Sussman, Joel L.
Taiyuan Road, Shanghai 200031, P. R. China, and Departments of Structural Biology and Neurobiology, NH4 + always tilts toward the carbon-carbon bond rather than toward the heteroatom or the carbon
Density Functional Resonance Theory of Unbound Electronic Systems
Daniel L. Whitenack; Adam Wasserman
2011-06-20T23:59:59.000Z
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact energy and lifetime of the lowest-energy resonance of unbound systems is encoded into a complex "density" that can be obtained via complex-coordinate scaling. This complex density is used as the primary variable in a DFRT calculation just as the ground-state density would be used as the primary variable in DFT. As in DFT, there exists a mapping of the N-electron interacting system to a Kohn-Sham system of N non-interacting particles in DFRT. This mapping facilitates self consistent calculations with an initial guess for the complex density, as illustrated with an exactly-solvable model system. Whereas DFRT yields in principle the exact resonance energy and lifetime of the interacting system, we find that neglecting the complex-correlation contribution leads to errors of similar magnitude to those of standard scattering close-coupling calculations under the bound-state approximation.
Energy Monte Carlo (EMCEE) | Open Energy Information
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 DeliciousPlasmaP a g eWorksVillagesource History(RedirectedEl Segundo,EnerNOC Incsource History ViewEnergyEnergy Monte
Monte Carlo errors with less errors
Ulli Wolff
2006-11-29T23:59:59.000Z
We explain in detail how to estimate mean values and assess statistical errors for arbitrary functions of elementary observables in Monte Carlo simulations. The method is to estimate and sum the relevant autocorrelation functions, which is argued to produce more certain error estimates than binning techniques and hence to help toward a better exploitation of expensive simulations. An effective integrated autocorrelation time is computed which is suitable to benchmark efficiencies of simulation algorithms with regard to specific observables of interest. A Matlab code is offered for download that implements the method. It can also combine independent runs (replica) allowing to judge their consistency.
Marcus, Ryan C. [Los Alamos National Laboratory
2012-07-24T23:59:59.000Z
Overview of this presentation is (1) Exascale computing - different technologies, getting there; (2) high-performance proof-of-concept MCMini - features and results; and (3) OpenCL toolkit - Oatmeal (OpenCL Automatic Memory Allocation Library) - purpose and features. Despite driver issues, OpenCL seems like a good, hardware agnostic tool. MCMini demonstrates the possibility for GPGPU-based Monte Carlo methods - it shows great scaling for HPC application and algorithmic equivalence. Oatmeal provides a flexible framework to aid in the development of scientific OpenCL codes.
Metodos de Monte Carlo Paulo Roberto de Carvalho Junior
JÂ´unior MÂ´etodos de Monte Carlo #12;Exemplo: CÂ´alculo de Paulo Roberto de Carvalho JÂ´unior MÂ´etodos de Monte Carlo #12;Exemplo: CÂ´alculo de EquaÂ¸c~ao da Circunfer^encia: x2 + y2 = r2 x2 + y2 = 1 AQ Paulo Roberto de Carvalho JÂ´unior MÂ´etodos de Monte Carlo #12;Algoritmo: CÂ´alculo de double calc
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...
Batista, Victor S. (Yale University, New Haven, CT); Chandross, Michael Evan; Leung, Kevin; Sporviero, Eduardo (Yale University, New Haven, CT); Schultz, Peter Andrew; Rempe, Susan B.
2005-06-01T23:59:59.000Z
We apply density functional theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew?Burke?Ernzerhof exchange correlation functional correctly predict the palladium porphine (PdP) low-spin ground state. PdP is found to adsorb preferentially on gold in a flat geometry, not in an edgewise geometry, in qualitative agreement with experiments on substituted porphyrins. It exhibits no covalent bonding to Au(111), and the binding energy is a small fraction of an electronvolt. The DFT+U technique, parametrized to B3LYP-predicted spin state ordering of the Mn d-electrons, is found to be crucial for reproducing the correct magnetic moment and geometry of the isolated manganese porphine (MnP) molecule. Adsorption of Mn(II)P on Au(111) substantially alters the Mn ion spin state. Its interaction with the gold substrate is stronger and more site-specific than that of PdP. The binding can be partially reversed by applying an electric potential, which leads to significant changes in the electronic and magnetic properties of adsorbed MnP and 0.1 {angstrom} changes in the Mn-nitrogen distances within the porphine macrocycle. We conjecture that this DFT+U approach may be a useful general method for modeling first-row transition metal ion complexes in a condensed-matter setting.
Kinetic lattice Monte Carlo simulations of interdiffusion in...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Abstract: Point-defect-mediated diffusion processes are investigated in strained SiGe alloys using kinetic lattice Monte Carlo *KLMC* simulation technique. The KLMC...
Monte Carlo Simulations of the Corrosion of Aluminoborosilicate...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses. Abstract: Aluminum is one of the most common components included in nuclear waste glasses. Therefore,...
Effective field theory for dilute fermions with pairing
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.
Quantum Monte Carlo methods for nuclear physics
J. Carlson; S. Gandolfi; F. Pederiva; Steven C. Pieper; R. Schiavilla; K. E. Schmidt; R. B. Wiringa
2015-04-29T23:59:59.000Z
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.
Quantum Monte Carlo methods for nuclear physics
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Carlson, Joseph A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Gandolfi, Stefano [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pederiva, Francesco [Univ. of Trento (Italy); Pieper, Steven C. [Argonne National Lab. (ANL), Argonne, IL (United States); Schiavilla, Rocco [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Old Dominion Univ., Norfolk, VA (United States); Schmidt, K. E, [Arizona State Univ., Tempe, AZ (United States); Wiringa, Robert B. [Argonne National Lab. (ANL), Argonne, IL (United States)
2012-01-01T23:59:59.000Z
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.
Quantum Monte Carlo methods for nuclear physics
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.
2014-10-19T23:59:59.000Z
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore »interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less
Nuclear Force from Monte Carlo Simulations of Lattice Quantum Chromodynamics
S. Aoki; T. Hatsuda; N. Ishii
2008-10-24T23:59:59.000Z
The nuclear force acting between protons and neutrons is studied in the Monte Carlo simulations of the fundamental theory of the strong interaction, the quantum chromodynamics defined on the hypercubic space-time lattice. After a brief summary of the empirical nucleon-nucleon (NN) potentials which can fit the NN scattering experiments in high precision, we outline the basic formulation to derive the potential between the extended objects such as the nucleons composed of quarks. The equal-time Bethe-Salpeter amplitude is a key ingredient for defining the NN potential on the lattice. We show the results of the numerical simulations on a $32^4$ lattice with the lattice spacing $a \\simeq 0.137 $fm (lattice volume (4.4 fm)$^4$) in the quenched approximation. The calculation was carried out using the massively parallel computer Blue Gene/L at KEK. We found that the calculated NN potential at low energy has basic features expected from the empirical NN potentials; attraction at long and medium distances and the repulsive core at short distance. Various future directions along this line of research are also summarized.
Dornheim, Tobias; Groth, Simon; Filinov, Alexey; Bonitz, Michael
2015-01-01T23:59:59.000Z
The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on accurate thermodynamic data for the UEG. Until recently, the only existing first-principle results had been obtained for $N=33$ electrons with restricted path integral Monte Carlo (RPIMC), for low to moderate density, $r_s = \\overline{r}/a_B \\gtrsim 1$. This data has been complemented by Configuration path integral Monte Carlo (CPIMC) simulations for $r_s \\leq 1$ that substantially deviate from RPIMC towards smaller $r_s$ and low temperature. In this work, we present results from an independent third method---the recently developed permutation blocking path integral Monte Carlo (PB-PIMC) approach [T. Dornheim \\textit{et al.}, NJP \\textbf{17}, 073017 (2015)] which we extend to the UEG. Interestingly, PB-PIMC allows us to perform simulations over the entire density range down to...
Kinetic lattice Monte Carlo simulations of interdiffusion in strained silicon germanium alloys
Chen, Renyu; Dunham, Scott T.
2010-03-03T23:59:59.000Z
Point-defect-mediated diffusion processes are investigated in strained SiGe alloys using kinetic lattice Monte Carlo *KLMC* simulation technique. The KLMC simulator incorporates an augmented lattice domain and includes defect structures, atomistic hopping mechanisms, and the stress dependence of transition rates obtained from density functional theory calculation results. Vacancy-mediated interdiffusion in strained SiGe alloys is analyzed, and the stress effect caused by the induced strain of germanium is quantified separately from that due to germanium-vacancy binding. The results indicate that both effects have substantial impact on interdiffusion. © 2010 American Vacuum Society.
Monte Carlo Evaluation of Resampling-Based Hypothesis Tests
Boos, Dennis
of rejections. At each alternative this Monte Carlo estimate will be unbiased for the true power function of the function ( ), where (A) = 1 if A is true and = 0 otherwise. The connection to measurement error methods 1998 Abstract Monte Carlo estimation of the power of tests that require resampling can be very com
CERN-TH.6275/91 Monte Carlo Event Generation
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
RADIATIVE HEAT TRANSFER WITH QUASI-MONTE CARLO METHODS
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
Monte Carlo techniques applied to PERT networks
McGowan, Lawrence Lee
1964-01-01T23:59:59.000Z
distribution is given by: f(t;A, B, , I!) = ~ (t-A) (B t) A t -B {5) n. P. (B-A) = 0 A 5+1 + B (r+I) The mean is given by elsewhere u-. lj'k+1) B-A I The variance is given by 2 (Ix+IF+2) (a+I+3) uB+ BA and the mode is given by II: The parameters...; Statistics MONTE CARLO TECHNIQUES APPLIED TO PERT NETWORKS A Thesis By IAWRENCE LEE MCGOWAN Approved as to style arid content by: Chairman Committee Head of Department Member of Comm'ttee Member of Committee i August 1964 '] i P 'f TABLE...
Correlations in the Monte Carlo Glauber model
Jean-Paul Blaizot; Wojciech Broniowski; Jean-Yves Ollitrault
2014-09-12T23:59:59.000Z
Event-by-event fluctuations of observables are often modeled using the Monte Carlo Glauber model, in which the energy is initially deposited in sources associated with wounded nucleons. In this paper, we analyze in detail the correlations between these sources in proton-nucleus and nucleus-nucleus collisions. There are correlations arising from nucleon-nucleon correlations within each nucleus, and correlations due to the collision mechanism, which we dub twin correlations. We investigate this new phenomenon in detail. At the RHIC and LHC energies, correlations are found to have modest effects on size and eccentricity fluctuations, such that the Glauber model produces to a good approximation a collection of independent sources.
Parametric Learning and Monte Carlo Optimization
Wolpert, David H
2007-01-01T23:59:59.000Z
This paper uncovers and explores the close relationship between Monte Carlo Optimization of a parametrized integral (MCO), Parametric machine-Learning (PL), and `blackbox' or `oracle'-based optimization (BO). We make four contributions. First, we prove that MCO is mathematically identical to a broad class of PL problems. This identity potentially provides a new application domain for all broadly applicable PL techniques: MCO. Second, we introduce immediate sampling, a new version of the Probability Collectives (PC) algorithm for blackbox optimization. Immediate sampling transforms the original BO problem into an MCO problem. Accordingly, by combining these first two contributions, we can apply all PL techniques to BO. In our third contribution we validate this way of improving BO by demonstrating that cross-validation and bagging improve immediate sampling. Finally, conventional MC and MCO procedures ignore the relationship between the sample point locations and the associated values of the integrand; only th...
Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford
Giles, Mike
Monte Carlo Methods for Uncertainty Quantification Mike Giles Mathematical Institute, University of Oxford ERCOFTAC course on Mathematical Methods and Tools in Uncertainty Management and Quantification Lecture 1: Introduction and Monte Carlo basics some model applications random number generation Monte
Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford
Giles, Mike
Monte Carlo Methods for Uncertainty Quantification Mike Giles Mathematical Institute, University of Oxford ERCOFTAC course on Mathematical Methods and Tools in Uncertainty Management and Quantification: Introduction and Monte Carlo basics some model applications random number generation Monte Carlo estimation
Kinetic theory for dilute cohesive granular gases with a square well potential
Satoshi Takada; Kuniyasu Saitoh; Hisao Hayakawa
2015-06-15T23:59:59.000Z
We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo.
Density functional theory study of mercury adsorption on metal surfaces
Steckel, J.A.
2008-01-01T23:59:59.000Z
Density functional theory #1;DFT#2; calculations are used to characterize the interaction of mercury with copper, nickel, palladium, platinum, silver, and gold surfaces. Mercury binds relatively strongly to all the metal surfaces studied, with binding energies up to #3;1 eV for Pt and Pd. DFT calculations underestimate the energy of adsorption with respect to available experimental data. Plane-wave DFT results using the local density approximation and the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof parametrizations of the generalized gradient approximation indicate that binding of mercury at hollow sites is preferred over binding at top or bridge sites. The interaction with mercury in order of increasing reactivity over the six metals studied is Ag #1;Au#1;Cu#1;Ni#1;Pt#1;Pd. Binding is stronger on the #1;001#2; faces of the metal surfaces, where mercury is situated in fourfold hollow sites as opposed to the threefold hollow sites on #1;111#2; faces. In general, mercury adsorption leads to decreases in the work function; adsorbate-induced work function changes are particularly dramatic on Pt.
Iterative acceleration methods for Monte Carlo and deterministic criticality calculations
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.
Sequential Monte Carlo Methods for Protein Folding
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.
Variance Reduction Techniques for Implicit Monte Carlo Simulations
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...
An Analysis Tool for Flight Dynamics Monte Carlo Simulations
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...
Shift: A Massively Parallel Monte Carlo Radiation Transport Package
Pandya, Tara M [ORNL; Johnson, Seth R [ORNL; Davidson, Gregory G [ORNL; Evans, Thomas M [ORNL; Hamilton, Steven P [ORNL
2015-01-01T23:59:59.000Z
This paper discusses the massively-parallel Monte Carlo radiation transport package, Shift, de- veloped at Oak Ridge National Laboratory. It reviews the capabilities, implementation, and parallel performance of this code package. Scaling results demonstrate very good strong and weak scaling behavior of the implemented algorithms. Benchmark results from various reactor problems show that Shift results compare well to other contemporary Monte Carlo codes and experimental results.
Implications of Monte Carlo Statistical Errors in Criticality Safety Assessments
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.
Lattice Monte Carlo Simulations of Polymer Melts
Hsiao-Ping Hsu
2015-03-03T23:59:59.000Z
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This process leads to a significantly faster decrease of the number of overlapping monomers on the lattice. This is useful for simulating very large systems, where the statistical properties of the model with a marginally incomplete elimination of excluded volume violations are the same as those of the model with strictly excluded volume. We find that the internal mean square end-to-end distance for moderately stiff chains in a melt can be very well described by a freely rotating chain model with a precise estimate of the bond-bond orientational correlation between two successive bond vectors in equilibrium. The plot of the probability distributions of the reduced end-to-end distance of chains of different stiffness also shows that the data collapse is excellent and described very well by the Gaussian distribution for ideal chains. However, while our results confirm the systematic deviations between Gaussian statistics for the chain structure factor $S_c(q)$ [minimum in the Kratky-plot] found by Wittmer et al.~\\{EPL {\\bf 77} 56003 (2007).\\} for fully flexible chains in a melt, we show that for the available chain length these deviations are no longer visible, when the chain stiffness is included. The mean square bond length and the compressibility estimated from collective structure factors depend slightly on the stiffness of the chains.
Quantification of Uncertainties in Nuclear Density Functional theory
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.
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.
Lattice field theory simulations of graphene
Joaquín E. Drut; Timo A. Lähde
2009-04-21T23:59:59.000Z
We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods for the chiral condensate, which is the order parameter for the semimetal-insulator transition in graphene, induced by the Coulomb interaction between the massless electronic quasiparticles. The critical coupling and the associated exponents of this transition are determined by means of the logarithmic derivative of the chiral condensate and an equation-of-state analysis. A thorough discussion of finite-size effects is given, along with several tests of our calculational framework. These results strengthen the case for an insulating phase in suspended graphene, and indicate that the semimetal-insulator transition is likely to be of second order, though exhibiting neither classical critical exponents, nor the predicted phenomenon of Miransky scaling.
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.
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.
Baik, Mu-Hyun
1,2-CF bond activation of perfluoroarenes and alkylidene isomers of titanium. DFT analysis of the CeF bond activation pathway and rotation of the titanium alkylidene moiety José G. Andino, Hongjun Received in revised form 26 July 2011 Accepted 27 July 2011 Keywords: Alkylidene Titanium CeF bond
Effective scalar field theory for the electroweak phase transition
Karsch, Frithjof; Patkós, András
1994-01-01T23:59:59.000Z
We investigate an effective model for the finite temperature restoration phase transition of the electroweak theory. It is obtained by dimensional reduction of the 3+1 dimensional full theory and by subsequent integration over all static gauge degrees of freedom. The resulting theory corresponds to a 3-dimensional O(4) ferromagnet containing cubic and quartic terms of the field in its potential function. Possible nonperturbative effects of a magnetic screening mass are parametrically included in the potential. We analyse the theory using mean field and numerical Monte Carlo (MC) simulation methods. At the value of the physical Higgs mass m_H=37~{\\rm GeV}, considered in the present investigation, we find a discontinuous symmetry restoring phase transition. We determine the critical temperature, order parameter jump, interface tension and latent heat characteristics of the transition. The Monte Carlo results indicate a somewhat weaker first order phase transition as compared to the mean field treatment, demonst...
Wide range equation of state for fluid hydrogen from density functional theory
Wang, Cong; Zhang, Ping [Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China) [Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)
2013-09-15T23:59:59.000Z
Wide range equation of state (EOS) for liquid hydrogen is ultimately obtained by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free molecular dynamics simulations. Specially, the present introduction of short cutoff radius pseudopotentials enables the EOS to be available in the range from 9.82 × 10{sup ?4} to 1.347 × 10{sup 3} g/cm{sup 3} and up to 5 × 10{sup 7} K. By comprehensively comparing with various attainable experimental and theoretical data, we derive the conclusion that our DFT-EOS can be readily and reliably applied to hydrodynamic simulations of the inertial confinement fusion.
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
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.
DFT study on cysteine adsorption mechanism on Au(111) and Au(110)
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.
Thomas, Robert E; Overy, Catherine; Knowles, Peter J; Alavi, Ali; Booth, George H
2015-01-01T23:59:59.000Z
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first, and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality, and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where suf...
Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
Andrea Zen; Ye Luo; Guglielmo Mazzola; Leonardo Guidoni; Sandro Sorella
2015-04-21T23:59:59.000Z
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.
Boolean Theory laws proof Number Theory Character Theory
Hehner, Eric C.R.
Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets Strings Lists for loop 1/109 #12;Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets Strings with exit for loop 2/109 #12;Review Boolean Theory laws proof Number Theory Character Theory Bunches Sets
Monte Carlo sampling from the quantum state space. II
Yi-Lin Seah; Jiangwei Shang; Hui Khoon Ng; David John Nott; Berthold-Georg Englert
2015-04-27T23:59:59.000Z
High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local maxima or evaluating an integral over a region in the quantum state space are but two exemplary applications of many. These tasks can only be performed reliably and efficiently with Monte Carlo methods, which involve good samplings of the parameter space in accordance with the relevant target distribution. We show how the Markov-chain Monte Carlo method known as Hamiltonian Monte Carlo, or hybrid Monte Carlo, can be adapted to this context. It is applicable when an efficient parameterization of the state space is available. The resulting random walk is entirely inside the physical parameter space, and the Hamiltonian dynamics enable us to take big steps, thereby avoiding strong correlations between successive sample points while enjoying a high acceptance rate. We use examples of single and double qubit measurements for illustration.
Kinetic Monte Carlo approach to modeling dislocation mobility
Cai, Wei
surface diffusion and growth processes [3], in which the energy barriers for the atomic mechanisms the evolution of a physical system through numerical sampling of (Markovian) sto- chastic processes. While the traditional Monte Carlo (MC) method is applied to sample systems in or close to the thermal equilibrium, k
A Monte Carlo Approach for Football Play Generation Kennard Laviers
Sukthankar, Gita Reese
A Monte Carlo Approach for Football Play Generation Kennard Laviers School of EECS U. of Central, adversarial games and demonstrate its utility at gen- erating American football plays for Rush Football 2008. In football, like in many other multi-agent games, the actions of all of the agents are not equally crucial
Evolutionary Monte Carlo for protein folding simulations Faming Lianga)
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
Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations
Lisal, Martin
Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations C.M. COLINAa,b, *, C and speed of sound for carbon dioxide (CO2) in the supercritical region, using the fluctuation method based: Fluctuations; Carbon dioxide; 2CLJQ; JouleThomson coefficient; Speed of sound INTRODUCTION Simulation methods
Path Integral Monte-Carlo Calculations for Relativistic Oscillator
Alexandr Ivanov; Oleg Pavlovsky
2014-11-11T23:59:59.000Z
The problem of Relativistic Oscillator has been studied in the framework of Path Integral Monte-Carlo(PIMC) approach. Ultra-relativistic and non-relativistic limits have been discussed. We show that PIMC method can be effectively used for investigation of relativistic systems.
Calculating coherent pair production with Monte Carlo methods
Bottcher, C.; Strayer, M.R.
1989-01-01T23:59:59.000Z
We discuss calculations of the coherent electromagnetic pair production in ultra-relativistic hadron collisions. This type of production, in lowest order, is obtained from three diagrams which contain two virtual photons. We discuss simple Monte Carlo methods for evaluating these classes of diagrams without recourse to involved algebraic reduction schemes. 19 refs., 11 figs.
Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes
1 Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes Stefanie Wolf1 transport in Si nanomeshes. Phonons are treated semiclassically as particles of specific energy and velocity, ii) the roughness amplitude of the pore surfaces on the thermal conductivity of the nanomeshes. We
Auxiliary field Monte Carlo for charged particles A. C. Maggs
Maggs, Anthony
~ . This is the wrong statistical weight for particles interacting via Coulomb's law. While evaluation of the energy; accepted 20 November 2003 This article describes Monte Carlo algorithms for charged systems using.1063/1.1642587 I. INTRODUCTION Fast methods for calculating Coulomb interactions are of the greatest importance
MCMs: Early History and The Basics Monte Carlo Methods
Mascagni, Michael
: Early History and The Basics The Stars Align at Los Alamos The Technology The Technology Simulation viaMCMs: Early History and The Basics Monte Carlo Methods: Early History and The Basics Prof. Michael: http://www.cs.fsu.edu/mascagni #12;MCMs: Early History and The Basics Outline of the Talk Early History
ENVIRONMENTAL MODELING: 1 APPLICATIONS: MONTE CARLO SENSITIVITY SIMULATIONS
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
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 ...
Types of random numbers and Monte Carlo Methods Pseudorandom number generation
Mascagni, Michael
Types of random numbers and Monte Carlo Methods Pseudorandom number generation Quasirandom number generation Conclusions WE246: Random Number Generation A Practitioner's Overview Prof. Michael Mascagni #12;Types of random numbers and Monte Carlo Methods Pseudorandom number generation Quasirandom number
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...
Thermoelectric transport perpendicular to thin-film heterostructures calculated using the Monte The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties ballistic thermionic transport and fully diffusive thermoelectric transport is also described. DOI: 10
SCALE Sensitivity Calculations Using Contributon Theory
Rearden, Bradley T [ORNL] [ORNL; Perfetti, Chris [University of Michigan] [University of Michigan; Williams, Mark L [ORNL] [ORNL; Petrie Jr, Lester M [ORNL] [ORNL
2010-01-01T23:59:59.000Z
The SCALE TSUNAMI-3D sensitivity and uncertainty analysis sequence computes the sensitivity of k-eff to each constituent multigroup cross section using adjoint techniques with the KENO Monte Carlo codes. A new technique to simultaneously obtain the product of the forward and adjoint angular flux moments within a single Monte Carlo calculation has been developed and implemented in the SCALE TSUNAMI-3D analysis sequence. A new concept in Monte Carlo theory has been developed for this work, an eigenvalue contributon estimator, which is an extension of previously developed fixed-source contributon estimators. A contributon is a particle for which the forward solution is accumulated, and its importance to the response, which is equivalent to the adjoint solution, is simultaneously accumulated. Thus, the contributon is a particle coupled with its contribution to the response, in this case keff. As implemented in SCALE, the contributon provides the importance of a particle exiting at any energy or direction for each location, energy and direction at which the forward flux solution is sampled. Although currently implemented for eigenvalue calculations in multigroup mode in KENO, this technique is directly applicable to continuous-energy calculations for many other responses such as fixed-source sensitivity analysis and quantification of reactor kinetics parameters. This paper provides the physical bases of eigenvalue contributon theory, provides details of implementation into TSUNAMI-3D, and provides results of sample calculations.
Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes
Han, Li
1 Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes Li Han 1 Keywords: Conformation space, conformational changes, Monte Carlo, probabilistic roadmaps. 1. In this work, we have developed a hybrid Probabilistic Roadmap and Monte Carlo planner for biomolecule
Boolean Theory laws proof Number Theory Character Theory
Hehner, Eric C.R.
construction induction Recursive Program Definition construction induction Theory Design and Implementation Definition construction induction Theory Design and Implementation data theory program theory Data Recursive Data Definition construction induction Recursive Program Definition construction induction Theory
DFT modeling of adsorption onto uranium metal using large-scale parallel computing
Davis, N.; Rizwan, U. [Department of Nuclear, Plasma, and Radiological Engineering, University of Illinois at Urbana-Champaign, Urbana, IL (United States)
2013-07-01T23:59:59.000Z
There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)
Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)] [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)
2014-03-28T23:59:59.000Z
The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.
DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries
Thygesen, Kristian
DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries J. M-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown
Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco, E-mail: jacco.vandestreek@sund.ku.dk [Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100 (Denmark)
2014-08-01T23:59:59.000Z
The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ?). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H?O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.
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.
Hydration of gas-phase ytterbium ion complexes studied by experiment and theory
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.
Makrlik, Emanuel [Czech University of Life Sciences, Prague, Kamy´cká; Toman, Petr [Institute of Macromolecular Chemistry, Prague; Vanura, Petr [Institute of Chemical Technology, Prague, Czech Republic; Moyer, Bruce A [ORNL
2013-01-01T23:59:59.000Z
From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I (aq) + 1 (org),1Cs+ (org) + I (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as logKex (1Cs+, I) = 2.1 0.1. Further, the stability constant of the 1Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 C: log borg (1Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1Cs+ was derived. In the resulting 1Cs+ complex, the central cation Cs+ is bound by eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation p interaction.
2015-03-12T23:59:59.000Z
Cellar theory. A. Eremenko. March 12, 2015. The temperature on the Earth surface at a given place experiences roughly speaking periodic fluctuation, daily and ...
Van der Waals density-functional theory study for bulk solids with BCC, FCC, and diamond structures
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.
Quantum theory Bohrification: topos theory and quantum theory
Spitters, Bas
Quantum theory Bohrification: topos theory and quantum theory Bas Spitters Domains XI, 9/9/2014 Bas Spitters Bohrification: topos theory and quantum theory #12;Quantum theory Point-free Topology The axiom, Krein-Millman, Alaoglu, Hahn-Banach, Gelfand, Zariski, ... Bas Spitters Bohrification: topos theory
Molecular physics and chemistry applications of quantum Monte Carlo
Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.
1985-09-01T23:59:59.000Z
We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F , H2, N, and N2. Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs.
The hybrid Monte Carlo Algorithm and the chiral transition
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.
Mont Vernon, New Hampshire: Energy Resources | Open Energy Information
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 DeliciousPlasmaPLawrence County,1980) | Open EnergyMonetta, South Carolina: EnergyMonroeMonroeMonroe,Monsey,Mont
Quantum Field Theory and Representation Theory
Woit, Peter
Quantum Field Theory and Representation Theory Peter Woit woit@math.columbia.edu Department of Mathematics Columbia University Quantum Field Theory and Representation Theory p.1 #12;Outline of the talk · Quantum Mechanics and Representation Theory: Some History Quantum Field Theory and Representation Theory
Smooth Field Theories and Homotopy Field Theories
Wilder, Alan Cameron
2011-01-01T23:59:59.000Z
1 . . . . . . . . 4 Categories of Field Theories 4.1 Functorto super symmetric field theories. CRM Proceedings and0-dimensional super symmetric field theories. preprint 2008.
On Conformal Field Theory and Number Theory
Huang, An
2011-01-01T23:59:59.000Z
Frontiers in Number Theory, Physics, and Ge- ometry II. (Witten, Quantum Field Theory, Crassmannians, and AlgebraicJ. Polchinski, String Theory, Vol. 1, Cambridge Univ.
Ferromagnetism in GaN: Gd: A density functional theory study
Stevenson, Cynthia; Stevenson, Cynthia
2008-02-04T23:59:59.000Z
First principle calculations of the electronic structure and magnetic interaction of GaN:Gd have been performed within the Generalized Gradient Approximation (GGA) of the density functional theory (DFT) with the on-site Coulomb energy U taken into account (also referred to as GGA+U). The ferromagnetic p-d coupling is found to be over two orders of magnitude larger than the s-d exchange coupling. The experimental colossal magnetic moments and room temperature ferromagnetism in GaN:Gd reported recently are explained by the interaction of Gd 4f spins via p-d coupling involving holes introduced by intrinsic defects such as Ga vacancies.
Bevir, Mark
2013-01-01T23:59:59.000Z
Marsh, eds. , The State: Theory and Issues. Basingstoke, UK:Passion,” Administra- tive Theory & Praxis 18 (1996), 97–?Public Administration Theory,” Administrative Theory &
SCALING RELATIONS IN DENSITY FUNCTIONAL THEORY AND
Burke, Kieron
are being made to apply DFT to systems of bio- logical interest that would otherwise be unfeasible with traditional wavefunction methods. Although much of present research in DFT development focuses on an extension to the study of models for organometallic catalysts used in the dehydrogenation of alkanes to form alkenes
Fideles, Bruna; Colherinhas, Guilherme
2015-01-01T23:59:59.000Z
We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61-221%). The solvent effects on the {\\sigma}(13C) [J(C-C)] values are in general small. More appreciable solvent effects can be seen on the {\\sigma}(17O) and J(C-O).
Report on International Collaboration Involving the FE Heater and HG-A Tests at Mont Terri
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.
FZ2MC: A Tool for Monte Carlo Transport Code Geometry Manipulation
Hackel, B M; Nielsen Jr., D E; Procassini, R J
2009-02-25T23:59:59.000Z
The process of creating and validating combinatorial geometry representations of complex systems for use in Monte Carlo transport simulations can be both time consuming and error prone. To simplify this process, a tool has been developed which employs extensions of the Form-Z commercial solid modeling tool. The resultant FZ2MC (Form-Z to Monte Carlo) tool permits users to create, modify and validate Monte Carlo geometry and material composition input data. Plugin modules that export this data to an input file, as well as parse data from existing input files, have been developed for several Monte Carlo codes. The FZ2MC tool is envisioned as a 'universal' tool for the manipulation of Monte Carlo geometry and material data. To this end, collaboration on the development of plug-in modules for additional Monte Carlo codes is desired.
Properties of Reactive Oxygen Species by Quantum Monte Carlo
Andrea Zen; Bernhardt L. Trout; Leonardo Guidoni
2014-06-16T23:59:59.000Z
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science. Nevertheless, the electronic structure of such species is a challenge for ab-initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as $N^3-N^4$, where $N$ is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.
Global neutrino parameter estimation using Markov Chain Monte Carlo
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.
Markov Chain Monte Carlo Method without Detailed Balance
Hidemaro Suwa; Synge Todo
2010-10-13T23:59:59.000Z
We present a specific algorithm that generally satisfies the balance condition without imposing the detailed balance in the Markov chain Monte Carlo. In our algorithm, the average rejection rate is minimized, and even reduced to zero in many relevant cases. The absence of the detailed balance also introduces a net stochastic flow in a configuration space, which further boosts up the convergence. We demonstrate that the autocorrelation time of the Potts model becomes more than 6 times shorter than that by the conventional Metropolis algorithm. Based on the same concept, a bounce-free worm algorithm for generic quantum spin models is formulated as well.
Validation of Phonon Physics in the CDMS Detector Monte Carlo
McCarthy, K.A.; Leman, S.W.; Anderson, A.J.; /MIT; Brandt, D.; /SLAC; Brink, P.L.; Cabrera, B.; Cherry, M.; /Stanford U.; Do Couto E Silva, E.; /SLAC; Cushman, P.; /Minnesota U.; Doughty, T.; /UC, Berkeley; Figueroa-Feliciano, E.; /MIT; Kim, P.; /SLAC; Mirabolfathi, N.; /UC, Berkeley; Novak, L.; /Stanford U.; Partridge, R.; /SLAC; Pyle, M.; /Stanford U.; Reisetter, A.; /Minnesota U. /St. Olaf Coll.; Resch, R.; /SLAC; Sadoulet, B.; Serfass, B.; Sundqvist, K.M.; /UC, Berkeley /Stanford U.
2012-06-06T23:59:59.000Z
The SuperCDMS collaboration is a dark matter search effort aimed at detecting the scattering of WIMP dark matter from nuclei in cryogenic germanium targets. The CDMS Detector Monte Carlo (CDMS-DMC) is a simulation tool aimed at achieving a deeper understanding of the performance of the SuperCDMS detectors and aiding the dark matter search analysis. We present results from validation of the phonon physics described in the CDMS-DMC and outline work towards utilizing it in future WIMP search analyses.
Monte Carlo beam capture and charge breeding simulation
Kim, J.S.; Liu, C.; Edgell, D.H.; Pardo, R. [FAR-TECH, Inc., 10350 Science Center Drive, San Diego, California 92121 (United States); FAR-TECH, Inc., 10350 Science Center Drive, San Diego, California 92121 (United States) and University of Rochester, Rochester, New York (United States); Argonne National Laboratory, Argonne, Illinois (United States)
2006-03-15T23:59:59.000Z
A full six-dimensional (6D) phase space Monte Carlo beam capture charge-breeding simulation code examines the beam capture processes of singly charged ion beams injected to an electron cyclotron resonance (ECR) charge breeder from entry to exit. The code traces injected beam ions in an ECR ion source (ECRIS) plasma including Coulomb collisions, ionization, and charge exchange. The background ECRIS plasma is modeled within the current frame work of the generalized ECR ion source model. A simple sample case of an oxygen background plasma with an injected Ar +1 ion beam produces lower charge breeding efficiencies than experimentally obtained. Possible reasons for discrepancies are discussed.
Quantitative Monte Carlo-based holmium-166 SPECT reconstruction
Elschot, Mattijs; Smits, Maarten L. J.; Nijsen, Johannes F. W.; Lam, Marnix G. E. H.; Zonnenberg, Bernard A.; Bosch, Maurice A. A. J. van den; Jong, Hugo W. A. M. de [Department of Radiology and Nuclear Medicine, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands); Viergever, Max A. [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)] [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)
2013-11-15T23:59:59.000Z
Purpose: Quantitative imaging of the radionuclide distribution is of increasing interest for microsphere radioembolization (RE) of liver malignancies, to aid treatment planning and dosimetry. For this purpose, holmium-166 ({sup 166}Ho) microspheres have been developed, which can be visualized with a gamma camera. The objective of this work is to develop and evaluate a new reconstruction method for quantitative {sup 166}Ho SPECT, including Monte Carlo-based modeling of photon contributions from the full energy spectrum.Methods: A fast Monte Carlo (MC) simulator was developed for simulation of {sup 166}Ho projection images and incorporated in a statistical reconstruction algorithm (SPECT-fMC). Photon scatter and attenuation for all photons sampled from the full {sup 166}Ho energy spectrum were modeled during reconstruction by Monte Carlo simulations. The energy- and distance-dependent collimator-detector response was modeled using precalculated convolution kernels. Phantom experiments were performed to quantitatively evaluate image contrast, image noise, count errors, and activity recovery coefficients (ARCs) of SPECT-fMC in comparison with those of an energy window-based method for correction of down-scattered high-energy photons (SPECT-DSW) and a previously presented hybrid method that combines MC simulation of photopeak scatter with energy window-based estimation of down-scattered high-energy contributions (SPECT-ppMC+DSW). Additionally, the impact of SPECT-fMC on whole-body recovered activities (A{sup est}) and estimated radiation absorbed doses was evaluated using clinical SPECT data of six {sup 166}Ho RE patients.Results: At the same noise level, SPECT-fMC images showed substantially higher contrast than SPECT-DSW and SPECT-ppMC+DSW in spheres ?17 mm in diameter. The count error was reduced from 29% (SPECT-DSW) and 25% (SPECT-ppMC+DSW) to 12% (SPECT-fMC). ARCs in five spherical volumes of 1.96–106.21 ml were improved from 32%–63% (SPECT-DSW) and 50%–80% (SPECT-ppMC+DSW) to 76%–103% (SPECT-fMC). Furthermore, SPECT-fMC recovered whole-body activities were most accurate (A{sup est}= 1.06 × A ? 5.90 MBq, R{sup 2}= 0.97) and SPECT-fMC tumor absorbed doses were significantly higher than with SPECT-DSW (p = 0.031) and SPECT-ppMC+DSW (p = 0.031).Conclusions: The quantitative accuracy of {sup 166}Ho SPECT is improved by Monte Carlo-based modeling of the image degrading factors. Consequently, the proposed reconstruction method enables accurate estimation of the radiation absorbed dose in clinical practice.
Monte Sereno, California: Energy Resources | Open Energy Information
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 DeliciousPlasmaPLawrence County,1980) | Open EnergyMonetta, SouthMontana CodeOpenOpen(Redirected fromMontauk,Monte
Monte Carlo Tools for charged Higgs boson production
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.
Electron scattering in helium for Monte Carlo simulations
Khrabrov, Alexander V.; Kaganovich, Igor D. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States)
2012-09-15T23:59:59.000Z
An analytical approximation for differential cross-section of electron scattering on helium atoms is introduced. It is intended for Monte Carlo simulations, which, instead of angular distributions based on experimental data (or on first-principle calculations), usually rely on approximations that are accurate yet numerically efficient. The approximation is based on the screened-Coulomb differential cross-section with energy-dependent screening. For helium, a two-pole approximation of the screening parameter is found to be highly accurate over a wide range of energies.
ORAL QUAL SYLLABUS: SET THEORY; ERGODIC THEORY
ORAL QUAL SYLLABUS: SET THEORY; ERGODIC THEORY SAMUEL COSKEY Set Theory. #15; Basic set theory's theorem { there exists an Aronsajn tree { Shanin's root system lemma (#2;2) #15; Descriptive set theory of set theory (Jech 12,13) { Mostowski's collapsing theorem { relativization and absolute formulas { re
Four-quark energies in SU(2) lattice Monte Carlo using a tetrahedral geometry
A. M. Green; J. Lukkarinen; P. Pennanen; C. Michael; S. Furui
1994-12-05T23:59:59.000Z
This contribution -- a continuation of earlier work -- reports on recent developments in the calculation and understanding of 4-quark energies generated using lattice Monte Carlo techniques.
Mehdi Farzanehpour; I. V. Tokatly
2015-06-29T23:59:59.000Z
We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schr\\"odinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum NOT gate.
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.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to tranform orbitals from the plane wave basis ( where the...
Tawa, G.J.; Martin, R.L.; Pratt, L.R.; Russo, T.V. [Los Alamos National Lab., NM (United States)] [Los Alamos National Lab., NM (United States)
1996-02-01T23:59:59.000Z
Electrostatic solvation free energies are calculated using a self consistent reaction field (SCRF) procedure that combines a continuum dielectric model of the solvent with both Hartree-Fock (HF) and density functional theory (DFT) for the solute. Several molecules are studied in aqueous solution. They comprise three groups: nonpolar neutral, polar neutral, and ionic. The calculated values of {Delta}G{sup e1} are sensitive to the atomic radii used to define the solute molecular surface, particularly to the value of the hydrogen radius. However, the values of {Delta}G{sup e1} exhibit reasonable correlation with experiment when a previously determined, physically motivated set of atomic radii were used to define the van der Waals surface of the solute. The standard deviation between theory and experiment is 2.51 kcal/mol for HF and 2.21 kcal/mol for DFT for the 14 molecules examined. The errors with HF or DFT are similar. The relative difference between the calculated values of {Delta}G{sup e1} and experiment is largest for nonpolar neutral molecules, intermediate for polar neutral molecules, and smallest for ions. This is consistent with the expected relative importance of nonelectrostatic contributions to the free energy that are omitted in the model. 92 refs., 4 figs., 6 tabs.
Monte Carlo model for electron degradation in methane
Bhardwaj, Anil
2015-01-01T23:59:59.000Z
We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the model.model.Yield spectra, which provides information about the number of inelastic events that have taken place in each energy bin, is used to calculate the yield (or population) of various inelastic processes. The numerical yield spectra, obtained from the Monte Carlo simulations, is represented analytically, thus generating the Analytical Yield Spectra (AYS). AYS is employed to obtain the mean energy per ion pair and efficiencies of various inelastic processes.Mean energy per ion pair for neutral CH4 is found to be 26 (27.8) eV at 10 (0.1) keV. Efficiency calculation showed that ionization is the dominant process at energies >50 eV, for which more than 50% of the incident electron energy is used. Above 25 eV, dissociation has an efficiency of 27%. Below 10 eV, vibrational e...
Wurtele, Jonathan
DC Discharge Studies Using PIC-MCC: Unmagnetized Glow Discharge Theory Jeff Hammel & John the particle in cell with Monte Carlo collisions (PIC-MCC) method and compare the steady-state results populations in the negative glow. Cross-validation of PIC-MCC simulation and analytic models illustrates
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.
Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model
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.
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.
Monte Carlo calculation of the collision density of superthermal produced H atoms in thermal H2 gas
Panarese, A
2011-01-01T23:59:59.000Z
We propose a simple and reliable method to study the collision density of H atoms following their production by chemical mechanisms. The problem is relevant to PDR's, shocks, photospheres, atmospheric entry problems. We show that the thermalization of H atoms can be conveniently studied by a simple method and set the basis for further investigations. Besides our aims are also to review the theoretical basis, the limitation of simpler approaches and address the analogue problems in neutronics. The method adopted is Monte Carlo method including the thermal distri- bution of background molecules. The transport cross section is determined by the inversion of transport data. Plots of the collisions density of H atoms in H2 gas are calculated and discussed also in the context of simple theories. The application of the results to astrophysical problems is outlined.
Scalar Field Theory with a Non-Standard Potential
Sebastian Scheffler; Ralf Hofmann; Ion-Olimpiu Stamatescu
2008-12-01T23:59:59.000Z
We study the phase structure of a 4D complex scalar field theory with a potential V(Phi) = | Lambda^3 / Phi - Lambda Phi |^2 at zero and at finite temperature. The model is analyzed by mean field and Monte Carlo methods. At zero temperature the theory falls in the universality class of the 4D Ising model when varying Lambda. The situation is less clear-cut for variations w.r.t. Lambda at large temperatures and variations w.r.t. temperature at a given value of Lambda. We observe temperature independence of the mass of the first excitation.
Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data
Zourari, K.; Peppa, V.; Papagiannis, P., E-mail: ppapagi@phys.uoa.gr [Medical Physics Laboratory, Medical School, University of Athens, 75 Mikras Asias, 11527 Athens (Greece); Ballester, Facundo [Department of Atomic, Molecular and Nuclear Physics, University of Valencia, Burjassot 46100 (Spain)] [Department of Atomic, Molecular and Nuclear Physics, University of Valencia, Burjassot 46100 (Spain); Siebert, Frank-André [Clinic of Radiotherapy, University Hospital of Schleswig-Holstein, Campus Kiel 24105 (Germany)] [Clinic of Radiotherapy, University Hospital of Schleswig-Holstein, Campus Kiel 24105 (Germany)
2014-04-15T23:59:59.000Z
Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 20–1090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (20–1090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [“Diagnostic x-ray shielding design based on an empirical model of photon attenuation,” Health Phys. 44, 507–517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [“Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities,” Med. Phys. 34, 1398–1404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions: The data of this work allow for the accurate calculation of structural shielding thickness, taking into account the spectral variation with shield thickness, and broad beam conditions, in a realistic geometry. The simplicity of calculations also obviates the need for the use of crude transmission data estimates such as the half and tenth value layer indices. Although this study was primarily designed for brachytherapy, results might also be useful for radiology and nuclear medicine facility design, provided broad beam conditions apply.
Schulze, Tim
An Energy Localization Principle and its Application to Fast Kinetic Monte Carlo Simulation of Michigan, Ann Arbor, MI 48109-1109 Abstract Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations
MONTE CARLO SIMULATION METHOD By Ronald R. Charpentier and Timothy R. Klett
Laughlin, Robert B.
EMCEE and Emc2 are Monte-Carlo simulation programs for assessing undiscovered conventional oil and gasChapter MC MONTE CARLO SIMULATION METHOD By Ronald R. Charpentier and Timothy R. Klett in U in the toolbar to return. U.S. GEOLOGICAL SURVEY WORLD PETROLEUM ASSESSMENT 2000-- DESCRIPTION AND RESULTS U
Author's personal copy Monte Carlo methods for design and analysis of radiation detectors
Shultis, J. Kenneth
Author's personal copy Monte Carlo methods for design and analysis of radiation detectors William L Radiation detectors Inverse problems Detector design a b s t r a c t An overview of Monte Carlo as a practical method for designing and analyzing radiation detectors is provided. The emphasis is on detectors
BAYESIAN INFERENCE FOR MODELS OF TRANSCRIPTIONAL REGULATION USING MARKOV CHAIN MONTE CARLO SAMPLING
Opper, Manfred
]. In this contribution we present a Markov chain Monte Carlo (MCMC) sampler which infers the TF activity based on a modelBAYESIAN INFERENCE FOR MODELS OF TRANSCRIPTIONAL REGULATION USING MARKOV CHAIN MONTE CARLO SAMPLING]. Transcription of genes is controlled by proteins which can bind to particular base-sequences of DNA
Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions
Anderson, James B.
Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions Shannon D and understanding the behavior of gas phase chemical reaction systems. This Monte Carlo method, originated by Bird. Extension to chemical reactions offers a powerful tool for treating reaction systems with nonthermal
A New Monte Carlo Simulation Method for Tolerance Analysis of Kinematically Constrained Assemblies
A New Monte Carlo Simulation Method for Tolerance Analysis of Kinematically Constrained Assemblies Abstract A generalized Monte Carlo simulation method is presented for tolerance analysis of mechanical assemblies with small kinematic adjustments. This is a new tool for assembly tolerance analysis based
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B. Militzer and D. M. Ceperley
Militzer, Burkhard
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B. Militzer and D. M. Ceperley-Champaign, Urbana, IL 61801 (January 21, 2000) Restricted path integral Monte Carlo simulations have been used#11;ects and the dependence on the time step of the path integral. Further, we compare the results
Continuous Contour Monte Carlo for Marginal Density Estimation With an Application to a
Liang, Faming
; Gelman and Meng 1998), reverse logistic regression (Geyer 1994), marginal likelihood (Chib 1995; Chib; Reversible jump Markov chain Monte Carlo; Stochastic approximation; Wang-Landau algorithm. 1. INTRODUCTION;Continuous Contour Monte Carlo 609 variety of approaches including reversible jump MCMC (Green 1995; Green
Kinetic Monte Carlo simulations of the response of carbon nanotubes to electron irradiation
Krasheninnikov, Arkady V.
Kinetic Monte Carlo simulations of the response of carbon nanotubes to electron irradiation J of Technology, Finland (Dated: January 12, 2007) Irradiation is increasingly used nowadays to tailor of nanotubes to irradiation is still lacking, we have implemented the kinetic Monte Carlo method with Bortz
Population Monte Carlo algorithms Yukito Iba The Institute of Statistical Mathematics
Iba, Yukito
279 ¤ Population Monte Carlo algorithms Yukito Iba The Institute of Statistical Mathematics iba algorithm Summary We give a cross-disciplinary survey on "population" Monte Carlo algorithms. In these algorithms, a set of "walkers" or "particles" is used as a representation of a high-dimensional vector
Hybrid Probabilistic RoadMap -Monte Carlo Motion Planning for Closed Chain Systems with
Han, Li
Hybrid Probabilistic RoadMap - Monte Carlo Motion Planning for Closed Chain Systems with Spherical@clarku.edu Abstract-- In this paper we propose a hybrid Probabilistic RoadMap - Monte Carlo (PRM-MC) motion planner and connect a large number of robot configurations in order to build a roadmap that reflects the properties
Mathematical niche theory Mathematical niche theory
Meszéna, Géza
Mathematical niche theory Mathematical niche theory G´eza Mesz´ena1 Gy¨orgy Barab´as2 KalleUniversity of Turku MMEE 2011, Groningen #12;Mathematical niche theory Outline 1 Introduction 2 Core theory 3 Ways of niche segragation 4 Controversies #12;Mathematical niche theory Introduction Why are there so
Monte Carlo Simulation of Dense Polymer Melts Using Event Chain Algorithms
Tobias Alexander Kampmann; Horst-Holger Boltz; Jan Kierfeld
2015-07-23T23:59:59.000Z
We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also allow for an efficient preparation of initial configurations in polymer melts. We parallelize the event chain Monte Carlo algorithm to further increase simulation speeds and suggest additional local topology-changing moves ("swap" moves) to accelerate equilibration. By comparison with other Monte Carlo and molecular dynamics simulations, we verify that the event chain algorithm reproduces the correct equilibrium behavior of polymer chains in the melt. By comparing intrapolymer diffusion time scales, we show that event chain Monte Carlo algorithms can achieve simulation speeds comparable to optimized molecular dynamics simulations. The event chain Monte Carlo algorithm exhibits Rouse dynamics on short time scales. In the absence of swap moves, we find reptation dynamics on intermediate time scales for long chains.
SKIRT: the design of a suite of input models for Monte Carlo radiative transfer simulations
Baes, Maarten
2015-01-01T23:59:59.000Z
The Monte Carlo method is the most popular technique to perform radiative transfer simulations in a general 3D geometry. The algorithms behind and acceleration techniques for Monte Carlo radiative transfer are discussed extensively in the literature, and many different Monte Carlo codes are publicly available. On the contrary, the design of a suite of components that can be used for the distribution of sources and sinks in radiative transfer codes has received very little attention. The availability of such models, with different degrees of complexity, has many benefits. For example, they can serve as toy models to test new physical ingredients, or as parameterised models for inverse radiative transfer fitting. For 3D Monte Carlo codes, this requires algorithms to efficiently generate random positions from 3D density distributions. We describe the design of a flexible suite of components for the Monte Carlo radiative transfer code SKIRT. The design is based on a combination of basic building blocks (which can...
Single temperature for Monte Carlo optimization on complex landscapes
Tolkunov, Denis
2012-01-01T23:59:59.000Z
We propose a new strategy for Monte Carlo (MC) optimization on rugged multidimensional landscapes. The strategy is based on querying the statistical properties of the landscape in order to find the temperature at which the mean first passage time across the current region of the landscape is minimized. Thus, in contrast to other algorithms such as simulated annealing (SA), we explicitly match the temperature schedule to the statistics of landscape irregularities. In cases where this statistics is approximately the same over the entire landscape, or where non-local moves couple distant parts of the landscape, single-temperature MC will outperform any other MC algorithm with the same move set. We also find that in strongly anisotropic Coulomb spin glass and traveling salesman problems, the only relevant statistics (which we use to assign a single MC temperature) is that of irregularities in low-energy funnels. Our results may explain why protein folding in nature is efficient at room temperatures.
Monte Carlo Simulation Tool Installation and Operation Guide
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.
Improving multivariate Horner schemes with Monte Carlo tree search
J. Kuipers; J. A. M. Vermaseren; A. Plaat; H. J. van den Herik
2012-07-30T23:59:59.000Z
Optimizing the cost of evaluating a polynomial is a classic problem in computer science. For polynomials in one variable, Horner's method provides a scheme for producing a computationally efficient form. For multivariate polynomials it is possible to generalize Horner's method, but this leaves freedom in the order of the variables. Traditionally, greedy schemes like most-occurring variable first are used. This simple textbook algorithm has given remarkably efficient results. Finding better algorithms has proved difficult. In trying to improve upon the greedy scheme we have implemented Monte Carlo tree search, a recent search method from the field of artificial intelligence. This results in better Horner schemes and reduces the cost of evaluating polynomials, sometimes by factors up to two.
The Quantum Energy Density: Improved Efficiency for Quantum Monte Carlo
Krogel, Jaron T; Kim, Jeongnim; Ceperley, David M
2013-01-01T23:59:59.000Z
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon "gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy differences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more efficiently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.
Strain in the mesoscale kinetic Monte Carlo model for sintering
Bjørk, R; Tikare, V; Olevsky, E; Pryds, N
2014-01-01T23:59:59.000Z
Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate densification by vacancy annihilation removes an isolated pore site at a grain boundary and collapses a column of sites extending from the vacancy to the surface of sintering compact, through the center of mass of the nearest grain. Using this algorithm, the existing published kMC models are shown to produce anisotropic strains for homogeneous powder compacts with aspect ratios different from unity. It is shown that the line direction biases shrinkage strains in proportion the compact dimension aspect ratios. A new algorithm that corrects this bias in strains is proposed; the direction for collapsing the column is determined by choosing a random sample face and subsequently a random point on that face as the end point for...
Peelle's pertinent puzzle using the Monte Carlo technique
Kawano, Toshihiko [Los Alamos National Laboratory; Talou, Patrick [Los Alamos National Laboratory; Burr, Thomas [Los Alamos National Laboratory; Pan, Feng [Los Alamos National Laboratory
2009-01-01T23:59:59.000Z
We try to understand the long-standing problem of the Peelle's Pertinent Puzzle (PPP) using the Monte Carlo technique. We allow the probability density functions to be any kind of form to assume the impact of distribution, and obtain the least-squares solution directly from numerical simulations. We found that the standard least squares method gives the correct answer if a weighting function is properly provided. Results from numerical simulations show that the correct answer of PPP is 1.1 {+-} 0.25 if the common error is multiplicative. The thought-provoking answer of 0.88 is also correct, if the common error is additive, and if the error is proportional to the measured values. The least squares method correctly gives us the most probable case, where the additive component has a negative value. Finally, the standard method fails for PPP due to a distorted (non Gaussian) joint distribution.
Lifting -- A Nonreversible Markov Chain Monte Carlo Algorithm
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...
The neutron instrument Monte Carlo library MCLIB: Recent developments
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.
Hybrid Monte Carlo simulation on the graphene hexagonal lattice
Richard Brower; Claudio Rebbi; David Schaich
2012-04-24T23:59:59.000Z
One of the many remarkable properties of graphene is that in the low energy limit the dynamics of its electrons can be effectively described by the massless Dirac equation. This has prompted investigations of graphene based on the lattice simulation of a system of 2-dimensional fermions on a square staggered lattice. We demonstrate here how to construct the path integral for graphene working directly on the graphene hexagonal lattice. For the nearest neighbor tight binding model interacting with a long range Coulomb interaction between the electrons, this leads to the hybrid Monte Carlo algorithm with no sign problem. The only approximation is the discretization of the Euclidean time. So as we extrapolate to the time continuum limit, the exact tight binding solution maybe found numerically to arbitrary precession on a finite hexagonal lattice. The potential for this approach is tested on a single hexagonal cell.
Improved version of the PHOBOS Glauber Monte Carlo
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Loizides, C.; Nagle, J.; Steinberg, P.
2015-09-01T23:59:59.000Z
“Glauber” models are used to calculate geometric quantities in the initial state of heavy ion collisions, such as impact parameter, number of participating nucleons and initial eccentricity. Experimental heavy-ion collaborations, in particular at RHIC and LHC, use Glauber Model calculations for various geometric observables for determination of the collision centrality. In this document, we describe the assumptions inherent to the approach, and provide an updated implementation (v2) of the Monte Carlo based Glauber Model calculation, which originally was used by the PHOBOS collaboration. The main improvement w.r.t. the earlier version (v1) (Alver et al. 2008) is the inclusion of Tritium,more »Helium-3, and Uranium, as well as the treatment of deformed nuclei and Glauber–Gribov fluctuations of the proton in p +A collisions. A users’ guide (updated to reflect changes in v2) is provided for running various calculations.« less
Quality assurance for the ALICE Monte Carlo procedure
M. Ajaz; Seforo Mohlalisi; Peter Hristov; Jean Pierre Revol
2009-04-10T23:59:59.000Z
We implement the already existing macro,$ALICE_ROOT/STEER /CheckESD.C that is ran after reconstruction to compute the physics efficiency, as a task that will run on proof framework like CAF. The task was implemented in a C++ class called AliAnalysisTaskCheckESD and it inherits from AliAnalysisTaskSE base class. The function of AliAnalysisTaskCheckESD is to compute the ratio of the number of reconstructed particles to the number of particle generated by the Monte Carlo generator.The class AliAnalysisTaskCheckESD was successfully implemented. It was used during the production for first physics and permitted to discover several problems (missing track in the MUON arm reconstruction, low efficiency in the PHOS detector etc.). The code is committed to the SVN repository and will become standard tool for quality assurance.
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...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Theory and Software Home People Science Highlights Publications Seminars & Meetings Opportunities Advisory Committee Theory and Software Group (X-ray Science Division) The Theory...
Vukmirovic, Nenad
2010-01-01T23:59:59.000Z
Petersilka, Density Functional Theory (Springer, New York,Quantum Dots: Theory Nenad Vukmirovi´ and Lin-Wang Wang cdensity functional theory; electronic structure; empirical
Bevir, Mark
2013-01-01T23:59:59.000Z
Management and Organization Theory: From Panopticon toand covering both organization theory and changing patternsTrust in Organizations: Frontiers of Theory and Research (
Smooth Field Theories and Homotopy Field Theories
Wilder, Alan Cameron
2011-01-01T23:59:59.000Z
CHAPTER 3. FIELD THEORIES Definition 3.2.1. A smooth fielda ’top down’ definition of field theories. Taking as ourin the following. Definition A field theory is a symmetric
Straub, John E.
Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms Jaegil Kim,* John E. Straub. A novel molecular dynamics algorithm (STMD) applicable to complex systems and a Monte Carlo algorithmRevLett.97.050601 PACS numbers: 05.10.ÿa, 02.70.Rr, 87.18.Bb The Wang-Landau (WL) Monte Carlo (MC) algorithm
Using Stochastic Discounted Cash Flow and Real Option Monte Carlo Simulation to Analyse the Impacts in the presence of a windfall profits tax. Real options Monte Carlo simulation is used to characterise from the project. The results highlight that Monte Carlo simulation paired with the real option
X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan
Tezcan, H., E-mail: habibe@gazi.edu.tr [Gazi University, Department of Chemistry, Faculty of Education (Turkey); Tokay, N. [Hacettepe University, Department of Chemistry, Faculty of Science (Turkey); Alpaslan, G. [Giresun University, Department of Medical Services and Techniques, Vocational School of Health Services (Turkey); Erdönmez, A. [Ondokuz May?s University, Department of Physics, Faculty of Science and Art (Turkey)
2013-12-15T23:59:59.000Z
The crystal structure of 1-(4-bromophenyl)-3,5-diphenylformazan was determined by X-ray single crystal diffraction technique. The crystals are orthorhombic, a = 23.0788(9), b = 7.9606(3), c = 18.6340(12) Å, Z = 8, sp. gr. Pbca, R{sub 1} = 0.074. The structure was also examined using the density-functional theory. Its structure stability, and frontier molecular orbital components were discussed and the results were compared with X-ray and spectral results. The maximum absorbtion peaks of the UV-vis spectrum of the compound have been calculated using the time-dependent density-functional theory. It was found a good agreement between the calculated and experimental maximum absorption wavelength.
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
Motamarri, P. [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Nowak, M.R. [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Leiter, K.; Knap, J. [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States)] [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States); Gavini, V., E-mail: vikramg@umich.edu [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)
2013-11-15T23:59:59.000Z
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors.
Coupled Deterministic-Monte Carlo Transport for Radiation Portal Modeling
Smith, Leon E.; Miller, Erin A.; Wittman, Richard S.; Shaver, Mark W.
2008-01-14T23:59:59.000Z
Radiation portal monitors are being deployed, both domestically and internationally, to detect illicit movement of radiological materials concealed in cargo. Evaluation of the current and next generations of these radiation portal monitor (RPM) technologies is an ongoing process. 'Injection studies' that superimpose, computationally, the signature from threat materials onto empirical vehicle profiles collected at ports of entry, are often a component of the RPM evaluation process. However, measurement of realistic threat devices can be both expensive and time-consuming. Radiation transport methods that can predict the response of radiation detection sensors with high fidelity, and do so rapidly enough to allow the modeling of many different threat-source configurations, are a cornerstone of reliable evaluation results. Monte Carlo methods have been the primary tool of the detection community for these kinds of calculations, in no small part because they are particularly effective for calculating pulse-height spectra in gamma-ray spectrometers. However, computational times for problems with a high degree of scattering and absorption can be extremely long. Deterministic codes that discretize the transport in space, angle, and energy offer potential advantages in computational efficiency for these same kinds of problems, but the pulse-height calculations needed to predict gamma-ray spectrometer response are not readily accessible. These complementary strengths for radiation detection scenarios suggest that coupling Monte Carlo and deterministic methods could be beneficial in terms of computational efficiency. Pacific Northwest National Laboratory and its collaborators are developing a RAdiation Detection Scenario Analysis Toolbox (RADSAT) founded on this coupling approach. The deterministic core of RADSAT is Attila, a three-dimensional, tetrahedral-mesh code originally developed by Los Alamos National Laboratory, and since expanded and refined by Transpire, Inc. [1]. MCNP5 is used to calculate sensor pulse-height tallies. RADSAT methods, including adaptive, problem-specific energy-group creation, ray-effect mitigation strategies and the porting of deterministic angular flux to MCNP for individual particle creation are described in [2][3][4]. This paper discusses the application of RADSAT to the modeling of gamma-ray spectrometers in RPMs.
Franke, B. C. [Sandia National Laboratories, Albuquerque, NM 87185 (United States); Prinja, A. K. [Department of Chemical and Nuclear Engineering, University of New Mexico, Albuquerque, NM 87131 (United States)
2013-07-01T23:59:59.000Z
The stochastic Galerkin method (SGM) is an intrusive technique for propagating data uncertainty in physical models. The method reduces the random model to a system of coupled deterministic equations for the moments of stochastic spectral expansions of result quantities. We investigate solving these equations using the Monte Carlo technique. We compare the efficiency with brute-force Monte Carlo evaluation of uncertainty, the non-intrusive stochastic collocation method (SCM), and an intrusive Monte Carlo implementation of the stochastic collocation method. We also describe the stability limitations of our SGM implementation. (authors)
A study of the contrast of a submerged disc using Monte Carlo techniques
Hagan, Donald Frank
1980-01-01T23:59:59.000Z
in the simulation of lioht interactions within the Earth's ocean system. Using the Monte Carlo computer program the contrast of a Secchi disc and its ocean background was calculated. A Secchi disc 1s a horizontal disc in the ocean that is v1ewed from the surface... of samples which requires more computation time. Before the advent of high speed computers, the Monte Carlo Method was generally useless because of the massive amount of computation it required. The Monte Carlo Method is fairly simple in application...
Enhanced physics design with hexagonal repeated structure tools using Monte Carlo methods
Carter, L L; Lan, J S; Schwarz, R A
1991-01-01T23:59:59.000Z
This report discusses proposed new missions for the Fast Flux Test Facility (FFTF) reactor which involve the use of target assemblies containing local hydrogenous moderation within this otherwise fast reactor. Parametric physics design studies with Monte Carlo methods are routinely utilized to analyze the rapidly changing neutron spectrum. An extensive utilization of the hexagonal lattice within lattice capabilities of the Monte Carlo Neutron Photon (MCNP) continuous energy Monte Carlo computer code is applied here to solving such problems. Simpler examples that use the lattice capability to describe fuel pins within a brute force'' description of the hexagonal assemblies are also given.
Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y
2011-01-01T23:59:59.000Z
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...
Santra, Biswajit; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias
2013-01-01T23:59:59.000Z
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 proper...
Biswajit Santra; Ji?í Klimeš; Alexandre Tkatchenko; Dario Alfè; Ben Slater; Angelos Michaelides; Roberto Car; Matthias Scheffler
2014-08-14T23:59:59.000Z
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.
treatment of the ge- ometry, but successive versions added such features as cross-section libraries and green above. As the temperature of the plasma decreases, lattice-like peaks begin to form in the pair
Monte Carlo sampling from the quantum state space. I
Jiangwei Shang; Yi-Lin Seah; Hui Khoon Ng; David John Nott; Berthold-Georg Englert
2015-04-27T23:59:59.000Z
High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local maxima or evaluating an integral over a region in the quantum state space are but two exemplary applications of many. These tasks can only be performed reliably and efficiently with Monte Carlo methods, which involve good samplings of the parameter space in accordance with the relevant target distribution. We show how the standard strategies of rejection sampling, importance sampling, and Markov-chain sampling can be adapted to this context, where the samples must obey the constraints imposed by the positivity of the statistical operator. For a comparison of these sampling methods, we generate sample points in the probability space for two-qubit states probed with a tomographically incomplete measurement, and then use the sample for the calculation of the size and credibility of the recently-introduced optimal error regions [see New J. Phys. 15 (2013) 123026]. Another illustration is the computation of the fractional volume of separable two-qubit states.
Monte Carlo simulation of the terrestrial hydrogen exosphere
Hodges, R.R. Jr. [Univ. of Texas, Dallas, TX (United States)
1994-12-01T23:59:59.000Z
Methods for Monte Carlo simulation of planetary exospheres have evolved from early work on the lunar atmosphere, where the regolith surface provides a well defined exobase. A major limitation of the successor simulations of the exospheres of Earth and Venus is the use of an exobase surface as an artifice to separate the collisional processes of the thermosphere from a collisionles exosphere. In this paper a new generalized approach to exosphere simulation is described, wherein the exobase is replaced by a barometric depletion of the major constitents of the thermosphere. Exospheric atoms in the thermosphere-exosphere transition region, and in the outer exosphere as well, travel in ballistic trajectories that are interrupted by collisons with the background gas, and by charge exchange interactions with ionospheric particles. The modified simulator has been applied to the terrestrial hydrogen exosphere problem, using velocity dependent differential cross sections to provide statistically correct collisional scattering in H-O and H-H(+) interactions. Global models are presented for both solstice and equinox over the effective solar cycle range of the F{sub 10.7} index (80 to 230). Simulation results show significant differences with previous terrestrial exosphere models, as well as with the H distributions of the MSIS-86 thermosphere model.
Monte Carlo Simulations of Cosmic Rays Hadronic Interactions
Aguayo Navarrete, Estanislao; Orrell, John L.; Kouzes, Richard T.
2011-04-01T23:59:59.000Z
This document describes the construction and results of the MaCoR software tool, developed to model the hadronic interactions of cosmic rays with different geometries of materials. The ubiquity of cosmic radiation in the environment results in the activation of stable isotopes, referred to as cosmogenic activities. The objective is to use this application in conjunction with a model of the MAJORANA DEMONSTRATOR components, from extraction to deployment, to evaluate cosmogenic activation of such components before and after deployment. The cosmic ray showers include several types of particles with a wide range of energy (MeV to GeV). It is infeasible to compute an exact result with a deterministic algorithm for this problem; Monte Carlo simulations are a more suitable approach to model cosmic ray hadronic interactions. In order to validate the results generated by the application, a test comparing experimental muon flux measurements and those predicted by the application is presented. The experimental and simulated results have a deviation of 3%.
Monte Carlo Sampling of Negative-temperature Plasma States
John A. Krommes; Sharadini Rath
2002-07-19T23:59:59.000Z
A Monte Carlo procedure is used to generate N-particle configurations compatible with two-temperature canonical equilibria in two dimensions, with particular attention to nonlinear plasma gyrokinetics. An unusual feature of the problem is the importance of a nontrivial probability density function R0(PHI), the probability of realizing a set {Phi} of Fourier amplitudes associated with an ensemble of uniformly distributed, independent particles. This quantity arises because the equilibrium distribution is specified in terms of {Phi}, whereas the sampling procedure naturally produces particles states gamma; {Phi} and gamma are related via a gyrokinetic Poisson equation, highly nonlinear in its dependence on gamma. Expansion and asymptotic methods are used to calculate R0(PHI) analytically; excellent agreement is found between the large-N asymptotic result and a direct numerical calculation. The algorithm is tested by successfully generating a variety of states of both positive and negative temperature, including ones in which either the longest- or shortest-wavelength modes are excited to relatively very large amplitudes.
Monte Carlo simulations of lattice models for single polymer systems
Hsu, Hsiao-Ping, E-mail: hsu@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz (Germany)
2014-10-28T23:59:59.000Z
Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N?O(10{sup 4}). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and ?(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.
A review of Monte Carlo simulations of polymers with PERM
Hsiao-Ping Hsu; Peter Grassberger
2011-07-06T23:59:59.000Z
In this review, we describe applications of the pruned-enriched Rosenbluth method (PERM), a sequential Monte Carlo algorithm with resampling, to various problems in polymer physics. PERM produces samples according to any given prescribed weight distribution, by growing configurations step by step with controlled bias, and correcting "bad" configurations by "population control". The latter is implemented, in contrast to other population based algorithms like e.g. genetic algorithms, by depth-first recursion which avoids storing all members of the population at the same time in computer memory. The problems we discuss all concern single polymers (with one exception), but under various conditions: Homopolymers in good solvents and at the $\\Theta$ point, semi-stiff polymers, polymers in confining geometries, stretched polymers undergoing a forced globule-linear transition, star polymers, bottle brushes, lattice animals as a model for randomly branched polymers, DNA melting, and finally -- as the only system at low temperatures, lattice heteropolymers as simple models for protein folding. PERM is for some of these problems the method of choice, but it can also fail. We discuss how to recognize when a result is reliable, and we discuss also some types of bias that can be crucial in guiding the growth into the right directions.
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_f
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 ...
Protein folding and phylogenetic tree reconstruction using stochastic approximation Monte Carlo
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...
Xu, Sheng, S.M. Massachusetts Institute of Technology
2013-01-01T23:59:59.000Z
In order to use Monte Carlo methods for reactor simulations beyond benchmark activities, the traditional way of preparing and using nuclear cross sections needs to be changed, since large datasets of cross sections at many ...
Monte Carlo and thermal hydraulic coupling using low-order nonlinear diffusion acceleration
Herman, Bryan R. (Bryan Robert)
2014-01-01T23:59:59.000Z
Monte Carlo (MC) methods for reactor analysis are most often employed as a benchmark tool for other transport and diffusion methods. In this work, we identify and resolve a few of the issues associated with using MC as a ...
Paris-Sud XI, Université de
Emission Computed Tomography (SPECT) images is degraded by physical effects, namely photon attenuation datasets are currently under investigation. Keywords : single photon emission computed tomography; Monte Emission Computed Tomography (SPECT), the qualitative and quantitative accuracy of images is degraded
APR1400 LBLOCA uncertainty quantification by Monte Carlo method and comparison with Wilks' formula
Hwang, M.; Bae, S.; Chung, B. D. [Korea Atomic Energy Research Inst., 150 Dukjin-dong, Yuseong-gu, Daejeon (Korea, Republic of)
2012-07-01T23:59:59.000Z
An analysis of the uncertainty quantification for the PWR LBLOCA by the Monte Carlo calculation has been performed and compared with the tolerance level determined by Wilks' formula. The uncertainty range and distribution of each input parameter associated with the LBLOCA accident were determined by the PIRT results from the BEMUSE project. The Monte-Carlo method shows that the 95. percentile PCT value can be obtained reliably with a 95% confidence level using the Wilks' formula. The extra margin by the Wilks' formula over the true 95. percentile PCT by the Monte-Carlo method was rather large. Even using the 3 rd order formula, the calculated value using the Wilks' formula is nearly 100 K over the true value. It is shown that, with the ever increasing computational capability, the Monte-Carlo method is accessible for the nuclear power plant safety analysis within a realistic time frame. (authors)
Show me the way to Monte Carlo: density-based trajectory Steven Strachan1
Murray-Smith, Roderick
with a combination of Global Positioning System data, a music player, inertial sen- sing, magnetic bearing data, magnetic bearing data and Monte Carlo samp- ling and modulates a listener's music in order to guide them
Improvements and applications of the Uniform Fission Site method in Monte Carlo
Hunter, Jessica Lynn
2014-01-01T23:59:59.000Z
Monte Carlo methods for reactor analysis have been in development with the eventual goal of full-core analysis. To attain results with reasonable uncertainties, large computational resources are needed. Variance reduction ...
Direct Monte Carlo simulation of chemical reaction systems: Dissociation and recombination
Anderson, James B.
Direct Monte Carlo simulation of chemical reaction systems: Dissociation and recombination Shannon Carlo simulations of a chemical reaction system with bimolecular and termolecular dissociation8 to be well suited for treating chemical reaction systems with nonequilibrium distributions, coupled gas
Physics-based Predictive Time Propagation Method for Monte Carlo Coupled Depletion Simulations
Johns, Jesse Merlin
2014-12-18T23:59:59.000Z
Monte Carlo techniques for numerical simulation has humble beginnings during the Manhattan project. They were developed to rein in intractable problems of nuclear implosion hydrodynamics, thermonuclear reactions, and computing neutron fluxes and core...
Walsh, Jonathan A. (Jonathan Alan)
2014-01-01T23:59:59.000Z
This thesis presents the development and analysis of computational methods for efficiently accessing and utilizing nuclear data in Monte Carlo neutron transport code simulations. Using the OpenMC code, profiling studies ...
Duo at Santa Fe's Monte del Sol Charter School takes top award...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
New Mexico Supercomputing Challenge Duo at Santa Fe's Monte del Sol Charter School takes top award in 25th New Mexico Supercomputing Challenge Meghan Hill and Katelynn James took...
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 ...
Physics-based Predictive Time Propagation Method for Monte Carlo Coupled Depletion Simulations
Johns, Jesse Merlin
2014-12-18T23:59:59.000Z
Monte Carlo techniques for numerical simulation has humble beginnings during the Manhattan project. They were developed to rein in intractable problems of nuclear implosion hydrodynamics, thermonuclear reactions, and computing neutron fluxes and core...
MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS
MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS KATHLEEN CHAMPION of the nuclei in the images and their genealogies. Evan Tice '09 has already developed some code that aims
Parallel Markov Chain Monte Carlo Methods for Large Scale Statistical Inverse Problems
Wang, Kainan
2014-04-18T23:59:59.000Z
but also the uncertainty of these estimations. Markov chain Monte Carlo (MCMC) is a useful technique to sample the posterior distribution and information can be extracted from the sampled ensemble. However, MCMC is very expensive to compute, especially...
Exponentially-convergent Monte Carlo for the One-dimensional Transport Equation
Peterson, Jacob Ross
2014-04-23T23:59:59.000Z
singular problems. Computational results are presented demonstrating the efficacy of the new approach. We tested our ECMC algorithm against standard Monte Carlo and found the ECMC method to be generally much more efficient. For a manufacture solution...
Fourth-order diffusion Monte Carlo algorithms for solving quantum many-body problems
Forbert, HA; Chin, Siu A.
2001-01-01T23:59:59.000Z
By decomposing the important sampled imaginary time Schrodinger evolution operator to fourth order with positive coefficients, we derived a number of distinct fourth-order diffusion Monte Carlo algorithms. These sophisticated algorithms require...
Equivalence Relations in Set Theory, Computation Theory and Complexity Theory
Equivalence Relations in Set Theory, Computation Theory and Complexity Theory Denable Equivalence-preserving transformations Unitary equivalence of unitary operators Conformal equivalence of Riemann surfaces These are analytic (1 1 with parameters) equivalence relations on Polish spaces (think of the reals) #12;Equivalence
Radiative transfer in the earth's atmosphere-ocean system using Monte Carlo techniques
Bradley, Paul Andrew
1987-01-01T23:59:59.000Z
TRANSFER PROBLEM MONTE CARLO METHOD Assumptions of the Model Photon Pathlength Emulation Techniques Sampling Scattering Functions: Angles and Probabilities Emulation of an Interface Computing the Radiance by Statistical Estimation Determination... radiance values in both the atmosphere and the ocean from the scattering functions and other input data, with a Monte Carlo computer code. The polarization ot the radiation was taken into account by Kattawar et al. s in their computation...
PyMercury: Interactive Python for the Mercury Monte Carlo Particle Transport Code
Iandola, F N; O'Brien, M J; Procassini, R J
2010-11-29T23:59:59.000Z
Monte Carlo particle transport applications are often written in low-level languages (C/C++) for optimal performance on clusters and supercomputers. However, this development approach often sacrifices straightforward usability and testing in the interest of fast application performance. To improve usability, some high-performance computing applications employ mixed-language programming with high-level and low-level languages. In this study, we consider the benefits of incorporating an interactive Python interface into a Monte Carlo application. With PyMercury, a new Python extension to the Mercury general-purpose Monte Carlo particle transport code, we improve application usability without diminishing performance. In two case studies, we illustrate how PyMercury improves usability and simplifies testing and validation in a Monte Carlo application. In short, PyMercury demonstrates the value of interactive Python for Monte Carlo particle transport applications. In the future, we expect interactive Python to play an increasingly significant role in Monte Carlo usage and testing.
MONTE CARLO SIMULATION OF METASTABLE OXYGEN PHOTOCHEMISTRY IN COMETARY ATMOSPHERES
Bisikalo, D. V.; Shematovich, V. I. [Institute of Astronomy of the Russian Academy of Sciences, Moscow (Russian Federation); Gérard, J.-C.; Hubert, B. [Laboratory for Planetary and Atmospheric Physics (LPAP), University of Liège, Liège (Belgium); Jehin, E.; Decock, A. [Origines Cosmologiques et Astrophysiques (ORCA), University of Liège (Belgium); Hutsemékers, D. [Extragalactic Astrophysics and Space Observations (EASO), University of Liège (Belgium); Manfroid, J., E-mail: B.Hubert@ulg.ac.be [High Energy Astrophysics Group (GAPHE), University of Liège (Belgium)
2015-01-01T23:59:59.000Z
Cometary atmospheres are produced by the outgassing of material, mainly H{sub 2}O, CO, and CO{sub 2} from the nucleus of the comet under the energy input from the Sun. Subsequent photochemical processes lead to the production of other species generally absent from the nucleus, such as OH. Although all comets are different, they all have a highly rarefied atmosphere, which is an ideal environment for nonthermal photochemical processes to take place and influence the detailed state of the atmosphere. We develop a Monte Carlo model of the coma photochemistry. We compute the energy distribution functions (EDF) of the metastable O({sup 1}D) and O({sup 1}S) species and obtain the red (630 nm) and green (557.7 nm) spectral line shapes of the full coma, consistent with the computed EDFs and the expansion velocity. We show that both species have a severely non-Maxwellian EDF, that results in broad spectral lines and the suprathermal broadening dominates due to the expansion motion. We apply our model to the atmosphere of comet C/1996 B2 (Hyakutake) and 103P/Hartley 2. The computed width of the green line, expressed in terms of speed, is lower than that of the red line. This result is comparable to previous theoretical analyses, but in disagreement with observations. We explain that the spectral line shape does not only depend on the exothermicity of the photochemical production mechanisms, but also on thermalization, due to elastic collisions, reducing the width of the emission line coming from the O({sup 1}D) level, which has a longer lifetime.
Utility of Monte Carlo Modelling for Holdup Measurements.
Belian, Anthony P.; Russo, P. A. (Phyllis A.); Weier, Dennis R. (Dennis Ray),
2005-01-01T23:59:59.000Z
Non-destructive assay (NDA) measurements performed to locate and quantify holdup in the Oak Ridge K25 enrichment cascade used neutron totals counting and low-resolution gamma-ray spectroscopy. This facility housed the gaseous diffusion process for enrichment of uranium, in the form of UF{sub 6} gas, from {approx} 20% to 93%. Inventory of {sup 235}U inventory in K-25 is all holdup. These buildings have been slated for decontaminatino and decommissioning. The NDA measurements establish the inventory quantities and will be used to assure criticality safety and meet criteria for waste analysis and transportation. The tendency to err on the side of conservatism for the sake of criticality safety in specifying total NDA uncertainty argues, in the interests of safety and costs, for obtaining the best possible value of uncertainty at the conservative confidence level for each item of process equipment. Variable deposit distribution is a complex systematic effect (i.e., determined by multiple independent variables) on the portable NDA results for very large and bulk converters that contributes greatly to total uncertainty for holdup in converters measured by gamma or neutron NDA methods. Because the magnitudes of complex systematic effects are difficult to estimate, computational tools are important for evaluating those that are large. Motivated by very large discrepancies between gamma and neutron measurements of high-mass converters with gamma results tending to dominate, the Monte Carlo code MCNP has been used to determine the systematic effects of deposit distribution on gamma and neutron results for {sup 235}U holdup mass in converters. This paper details the numerical methodology used to evaluate large systematic effects unique to each measurement type, validates the methodology by comparison with measurements, and discusses how modeling tools can supplement the calibration of instruments used for holdup measurements by providing realistic values at well-defined confidence levels for dominating systematic effects.
Review of Monte Carlo simulations for backgrounds from radioactivity
Selvi, Marco [INFN - Sezione di Bologna (Italy)] [INFN - Sezione di Bologna (Italy)
2013-08-08T23:59:59.000Z
For all experiments dealing with the rare event searches (neutrino, dark matter, neutrino-less double-beta decay), the reduction of the radioactive background is one of the most important and difficult tasks. There are basically two types of background, electron recoils and nuclear recoils. The electron recoil background is mostly from the gamma rays through the radioactive decay. The nuclear recoil background is from neutrons from spontaneous fission, (?, n) reactions and muoninduced interactions (spallations, photo-nuclear and hadronic interaction). The external gammas and neutrons from the muons and laboratory environment, can be reduced by operating the detector at deep underground laboratories and by placing active or passive shield materials around the detector. The radioactivity of the detector materials also contributes to the background; in order to reduce it a careful screening campaign is mandatory to select highly radio-pure materials. In this review I present the status of current Monte Carlo simulations aimed to estimate and reproduce the background induced by gamma and neutron radioactivity of the materials and the shield of rare event search experiment. For the electromagnetic background a good level of agreement between the data and the MC simulation has been reached by the XENON100 and EDELWEISS experiments, using the GEANT4 toolkit. For the neutron background, a comparison between the yield of neutrons from spontaneous fission and (?, n) obtained with two dedicated softwares, SOURCES-4A and the one developed by Mei-Zhang-Hime, show a good overall agreement, with total yields within a factor 2 difference. The energy spectra from SOURCES-4A are in general smoother, while those from MZH presents sharp peaks. The neutron propagation through various materials has been studied with two MC codes, GEANT4 and MCNPX, showing a reasonably good agreement, inside 50% discrepancy.
Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8
Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.; Rudin, Sven P.; Batista, Enrique R.; Burrell, Anthony K.
2012-11-26T23:59:59.000Z
A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the ?, ?, and ? phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the ? and ? phases, but neither approach does particularly well for the high pressure ? phase.
Near surface stoichiometry in UO2: A density functional theory study
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd
2015-08-01T23:59:59.000Z
The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variationmore »is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less
Mixing of equations of state for xenon-deuterium using density functional theory
Magyar, Rudolph J.; Mattsson, Thomas R. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
2013-03-15T23:59:59.000Z
We report on a theoretical study of equation of state (EOS) properties of fluid and dense plasma mixtures of xenon and deuterium to explore and illustrate the basic physics of the mixing of a light element with a heavy element. Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena, for example inertial confinement fusion and strong shock waves. While the EOS is often tabulated for separate species, the equation of state for arbitrary mixtures is generally not available, requiring properties of the mixture to be approximated by combining physical properties of the pure systems. Density functional theory (DFT) at elevated-temperature is used to assess the thermodynamics of the xenon-deuterium mixture at different mass ratios. The DFT simulations are unbiased as to elemental species and therefore provide comparable accuracy when describing total energies, pressures, and other physical properties of mixtures as they do for pure systems. The study focuses on addressing the accuracy of different mixing rules in the temperature range 1000-40 000 K for pressures between 100 and 600 GPa (1-6 Mbar), thus, including the challenging warm dense matter regime of the phase diagram. We find that a mix rule taking into account pressure equilibration between the two species performs very well over the investigated range.
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
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.
Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets
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...
Near Surface Stoichiometry in UO 2 : A Density Functional Theory Study
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd
2015-01-01T23:59:59.000Z
The mechanisms of oxygen stoichiometry variation in UO2at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variation is derived bymore »using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300?K with a depth around 3?nm to near-stoichiometric at 1000?K and hypostoichiometric at 2000?K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less
Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)
2014-08-21T23:59:59.000Z
Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.
Kinetic Theory for Binary Granular Mixtures at Low-Density
Vicente Garzo
2007-04-10T23:59:59.000Z
Many features of granular media can be modelled as a fluid of hard spheres with {\\em inelastic} collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations. At low-density, a fundamental basis for the derivation of the hydrodynamic equations and explicit expressions for the transport coefficients appearing in them is provided by the Boltzmann kinetic theory conveniently modified to account for inelastic binary collisions. The goal of this chapter is to give an overview of the recent advances made for binary granular gases by using kinetic theory tools. Some of the results presented here cover aspects such as transport properties, energy nonequipartition, instabilities, segregation or mixing, non-Newtonian behavior, .... In addition, comparison of the analytical results with those obtained from Monte Carlo and molecular dynamics simulations is also carried out, showing the reliability of kinetic theory to describe granular flows even for strong dissipation.
Andreas Härtel; Mathijs Janssen; Sela Samin; René van Roij
2015-03-06T23:59:59.000Z
Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for harvesting clean, renewable energy and for the energy efficient production of potable water, respectively. Both CAPMIX and CDI involve water-immersed porous carbon (supercapacitors) electrodes at voltages of the order of hundreds of millivolts, such that counter-ionic packing is important for the electric double layer (EDL) which forms near the surface of these porous materials. Thus, we propose a density functional theory (DFT) to model the EDL, where the White-Bear mark II fundamental measure theory functional is combined with a mean-field Coulombic and a mean spherical approximation-type correction to describe the interplay between dense packing and electrostatics, in good agreement with molecular dynamics simulations. We discuss the concentration-dependent potential rise due to changes in the chemical potential in capacitors in the context of an over-ideal theoretical description and its impact on energy harvesting and water desalination. Compared to less elaborate mean-field models our DFT calculations reveal a higher work output for blue-energy cycles and a higher energy demand for desalination cycles.
Electromagnetic Theory 1 /56 Electromagnetic Theory
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
Composite Photon Theory Versus Elementary Photon Theory
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.
Automated NLO/NLL Monte Carlo programs for the LHC
Michael Czakon; Michael Krämer; Malgorzata Worek
2015-02-12T23:59:59.000Z
The interpretation of experimental measurements at the LHC requires accurate theoretical predictions for exclusive observables, and in particular the summation of soft and collinear radiation to all orders in perturbation theory. We report on recent progress towards the automated calculation of multi-parton LHC cross sections at next-to-leading order in QCD, including the summation of next-to-leading logarithmic corrections through the combination with parton showers.
Appropriating Theory Bonnie Nardi
Nardi, Bonnie
Appropriating Theory Bonnie Nardi forthcoming in D. Sonnenwald, ed. Theory Development in Information: Reflecting on the Process. Austin in this volume concern the development of new theory. I want to take a slightly
LATTICE GAUGE THEORY 1 Lattice Gauge Theory
Creutz, Michael
a crucial tool for the quantum field the- orist. Applied to the formalism of lattice gauge theory, numerical simulations are providing fundamental quantitative information about the interactions of quarksLATTICE GAUGE THEORY 1 Lattice Gauge Theory Michael Creutz Supercomputers have recently become
John H. Schwarz
1998-09-01T23:59:59.000Z
Superstring theory, and a recent extension called M theory, are leading candidates for a quantum theory that unifies gravity with the other forces. As such, they are certainly not ordinary quantum field theories. However, recent duality conjectures suggest that a more complete definition of these theories can be provided by the large N limits of suitably chosen U(N) gauge theories associated to the asymptotic boundary of spacetime.
Final Report: 06-LW-013, Nuclear Physics the Monte Carlo Way
Ormand, W E
2009-03-01T23:59:59.000Z
This is document reports the progress and accomplishments achieved in 2006-2007 with LDRD funding under the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. The project was a theoretical study to explore a novel approach to dealing with a persistent problem in Monte Carlo approaches to quantum many-body systems. The goal was to implement a solution to the notorious 'sign-problem', which if successful, would permit, for the first time, exact solutions to quantum many-body systems that cannot be addressed with other methods. In this document, we outline the progress and accomplishments achieved during FY2006-2007 with LDRD funding in the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. This project was funded under the Lab Wide LDRD competition at Lawrence Livermore National Laboratory. The primary objective of this project was to test the feasibility of implementing a novel approach to solving the generic quantum many-body problem, which is one of the most important problems being addressed in theoretical physics today. Instead of traditional methods based matrix diagonalization, this proposal focused a Monte Carlo method. The principal difficulty with Monte Carlo methods, is the so-called 'sign problem'. The sign problem, which will discussed in some detail later, is endemic to Monte Carlo approaches to the quantum many-body problem, and is the principal reason that they have not been completely successful in the past. Here, we outline our research in the 'shifted-contour method' applied the Auxiliary Field Monte Carlo (AFMC) method.
Zink, K., E-mail: klemens.zink@kmub.thm.de [Institute of Medical Physics and Radiation Protection (IMPS), University of Applied Sciences Giessen, Giessen D-35390, Germany and Department of Radiotherapy and Radiooncology, University Medical Center Giessen-Marburg, Marburg D-35043 (Germany); Czarnecki, D.; Voigts-Rhetz, P. von [Institute of Medical Physics and Radiation Protection (IMPS), University of Applied Sciences Giessen, Giessen D-35390 (Germany); Looe, H. K. [Clinic for Radiation Therapy, Pius-Hospital, Oldenburg D-26129, Germany and WG Medical Radiation Physics, Carl von Ossietzky University, Oldenburg D-26129 (Germany); Harder, D. [Prof. em., Medical Physics and Biophysics, Georg August University, Göttingen D-37073 (Germany)
2014-11-01T23:59:59.000Z
Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known “inscattering effect,” whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the in–out balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the in–out balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time. The influences of both the collecting electrode radius and the width of the guard ring are reflecting the deep radial penetration of the electron transport processes into the gas-filled cavities and the need for appropriate corrections of the chamber reading. New values for these corrections have been established in two forms, one converting the indicated value into the absorbed dose to water in the front plane of the chamber, the other converting it into the absorbed dose to water at the depth of the effective point of measurement of the chamber. In the Appendix, the in–out imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The in–out electron transport imbalance at the lateral boundaries of parallel-plate chambers in electron beams has been studied with Monte Carlo simulation over a range of depth in water, and new correction factors, covering all depths and implementing the effective point of measurement concept, have been developed.
Quantum Optimal Control Theory
G. H. Gadiyar
1994-05-10T23:59:59.000Z
The possibility of control of phenomena at microscopic level compatible with quantum mechanics and quantum field theory is outlined. The theory could be used in nanotechnology.
BNL | CFN: Theory & Computation
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Theory and Computation Contact: Mark Hybertsen Advances in theory, numerical algorithms and computational capabilities have enabled an unprecedented opportunity for fundamental...
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)...
A Fano cavity test for Monte Carlo proton transport algorithms
Sterpin, Edmond, E-mail: esterpin@yahoo.fr [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels (Belgium); Sorriaux, Jefferson; Souris, Kevin [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Université catholique de Louvain, ICTEAM institute, Chemin du cyclotron 6, 1348 Louvain-la-Neuve (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Université catholique de Louvain, ICTEAM institute, Chemin du cyclotron 6, 1348 Louvain-la-Neuve (Belgium); Vynckier, Stefaan [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Département de Radiothérapie, Cliniques Universitaires Saint-Luc, Avenue Hippocrate 54, 1200 Brussels (Belgium)] [Université catholique de Louvain, Center of Molecular Imaging, Radiotherapy and Oncology, Institut de Recherche Experimentale et Clinique, Avenue Hippocrate 54, 1200 Brussels, Belgium and Département de Radiothérapie, Cliniques Universitaires Saint-Luc, Avenue Hippocrate 54, 1200 Brussels (Belgium); Bouchard, Hugo [Département de radio-oncologie, Centre hospitalier de l’Université de Montréal (CHUM), 1560 Sherbrooke est, Montréal, Québec H2L 4M1 (Canada)] [Département de radio-oncologie, Centre hospitalier de l’Université de Montréal (CHUM), 1560 Sherbrooke est, Montréal, Québec H2L 4M1 (Canada)
2014-01-15T23:59:59.000Z
Purpose: In the scope of reference dosimetry of radiotherapy beams, Monte Carlo (MC) simulations are widely used to compute ionization chamber dose response accurately. Uncertainties related to the transport algorithm can be verified performing self-consistency tests, i.e., the so-called “Fano cavity test.” The Fano cavity test is based on the Fano theorem, which states that under charged particle equilibrium conditions, the charged particle fluence is independent of the mass density of the media as long as the cross-sections are uniform. Such tests have not been performed yet for MC codes simulating proton transport. The objectives of this study are to design a new Fano cavity test for proton MC and to implement the methodology in two MC codes: Geant4 and PENELOPE extended to protons (PENH). Methods: The new Fano test is designed to evaluate the accuracy of proton transport. Virtual particles with an energy ofE{sub 0} and a mass macroscopic cross section of (?)/(?) are transported, having the ability to generate protons with kinetic energy E{sub 0} and to be restored after each interaction, thus providing proton equilibrium. To perform the test, the authors use a simplified simulation model and rigorously demonstrate that the computed cavity dose per incident fluence must equal (?E{sub 0})/(?) , as expected in classic Fano tests. The implementation of the test is performed in Geant4 and PENH. The geometry used for testing is a 10 × 10 cm{sup 2} parallel virtual field and a cavity (2 × 2 × 0.2 cm{sup 3} size) in a water phantom with dimensions large enough to ensure proton equilibrium. Results: For conservative user-defined simulation parameters (leading to small step sizes), both Geant4 and PENH pass the Fano cavity test within 0.1%. However, differences of 0.6% and 0.7% were observed for PENH and Geant4, respectively, using larger step sizes. For PENH, the difference is attributed to the random-hinge method that introduces an artificial energy straggling if step size is not small enough. Conclusions: Using conservative user-defined simulation parameters, both PENH and Geant4 pass the Fano cavity test for proton transport. Our methodology is applicable to any kind of charged particle, provided that the considered MC code is able to track the charged particle considered.
Washington Taylor
2006-06-28T23:59:59.000Z
This elementary introduction to string field theory highlights the features and the limitations of this approach to quantum gravity as it is currently understood. String field theory is a formulation of string theory as a field theory in space-time with an infinite number of massive fields. Although existing constructions of string field theory require expanding around a fixed choice of space-time background, the theory is in principle background-independent, in the sense that different backgrounds can be realized as different field configurations in the theory. String field theory is the only string formalism developed so far which, in principle, has the potential to systematically address questions involving multiple asymptotically distinct string backgrounds. Thus, although it is not yet well defined as a quantum theory, string field theory may eventually be helpful for understanding questions related to cosmology in string theory.
Fission matrix-based Monte Carlo criticality analysis of fuel storage pools
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)
Uncertainty Quantification with Monte Carlo Hauser-Feshbach Calculations of
Office of Scientific and Technical Information (OSTI)
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), 2002; Level:5 TablesExports to3,1,50022,3,,0,,6,1,SeparationConnect1.08]Te[subscriptM-PACEResponses tocorrection.Theory (Conference) | SciTechInformationPrompt
Uncertainty Quantification with Monte Carlo Hauser-Feshbach Calculations of
Office of Scientific and Technical Information (OSTI)
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), 2002; Level:5 TablesExports to3,1,50022,3,,0,,6,1,SeparationConnect1.08]Te[subscriptM-PACEResponses tocorrection.Theory (Conference) |
Bevir, Mark
2013-01-01T23:59:59.000Z
direct interference. Proponents of governability theory stress the resources the state has at its disposal
Introduction to Information Theory
Belohlavek, Radim
Introduction to Information Theory and Its Applications Radim Belohl´avek Dept. Computer Science providing introduction to Information Theory. Radim Belohl´avek, Introduction to Information Theory and Its Applications 1 #12;Information Theory: What and Why · information: one of key terms in our society
Zhang, Shuzhong
Introduction Theory of CAMNS Practical realization of CAMNS Simulation results & Conclusions Blind Separation of Non-negative Sources using Convex Analysis: Theory and Methods Wing-Kin (Ken) Ma Dept Blind Separation of Non-negative Sources using Convex Analysis: Theory and #12;Introduction Theory
Introduction Classical Field Theory
Baer, Christian
Introduction Classical Field Theory Locally Covariant Quantum Field Theory Renormalization Time evolution Conclusions and outlook Locality and Algebraic Structures in Field Theory Klaus Fredenhagen IIÂ¨utsch and Pedro Lauridsen Ribeiro) Klaus Fredenhagen Locality and Algebraic Structures in Field Theory #12
V.3K(1)-Local Homotopy Theory, Iwasawa Theory
V.3K(1)-Local Homotopy Theory, Iwasawa Theory and Algebraic K-Theory Stephen A. Mitchell* 3.3 K(1)-local Homotopy Theory............................................................. 965 -Adic K-Theory ................................................................. 968 K(1)-Localization
A Proposal for a Standard Interface Between Monte Carlo Tools And One-Loop Programs
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.
Monte Carlo implementation of a guiding-center Fokker-Planck kinetic equation
Hirvijoki, E.; Snicker, A.; Kurki-Suonio, T. [Department of Applied Physics, Aalto University, FI-00076 Aalto (Finland)] [Department of Applied Physics, Aalto University, FI-00076 Aalto (Finland); Brizard, A. [Department of Physics, Saint Michael's College, Colchester, Vermont 05439 (United States)] [Department of Physics, Saint Michael's College, Colchester, Vermont 05439 (United States)
2013-09-15T23:59:59.000Z
A Monte Carlo method for the collisional guiding-center Fokker-Planck kinetic equation is derived in the five-dimensional guiding-center phase space, where the effects of magnetic drifts due to the background magnetic field nonuniformity are included. It is shown that, in the limit of a homogeneous magnetic field, our guiding-center Monte Carlo collision operator reduces to the guiding-center Monte Carlo Coulomb operator previously derived by Xu and Rosenbluth [Phys. Fluids B 3, 627 (1991)]. Applications of the present work will focus on the collisional transport of energetic ions in complex nonuniform magnetized plasmas in the large mean-free-path (collisionless) limit, where magnetic drifts must be retained.
Data decomposition of Monte Carlo particle transport simulations via tally servers
Romano, Paul K., E-mail: paul.k.romano@gmail.com [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Siegel, Andrew R., E-mail: siegala@mcs.anl.gov [Argonne National Laboratory, Theory and Computing Sciences, 9700 S Cass Ave., Argonne, IL 60439 (United States); Forget, Benoit, E-mail: bforget@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)] [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Smith, Kord, E-mail: kord@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)] [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)
2013-11-01T23:59:59.000Z
An algorithm for decomposing large tally data in Monte Carlo particle transport simulations is developed, analyzed, and implemented in a continuous-energy Monte Carlo code, OpenMC. The algorithm is based on a non-overlapping decomposition of compute nodes into tracking processors and tally servers. The former are used to simulate the movement of particles through the domain while the latter continuously receive and update tally data. A performance model for this approach is developed, suggesting that, for a range of parameters relevant to LWR analysis, the tally server algorithm should perform with minimal overhead on contemporary supercomputers. An implementation of the algorithm in OpenMC is then tested on the Intrepid and Titan supercomputers, supporting the key predictions of the model over a wide range of parameters. We thus conclude that the tally server algorithm is a successful approach to circumventing classical on-node memory constraints en route to unprecedentedly detailed Monte Carlo reactor simulations.
Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.
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.
Calculation of radiation therapy dose using all particle Monte Carlo transport
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.
Calculation of radiation therapy dose using all particle Monte Carlo transport
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.
Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis
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.
An Advanced Neutronic Analysis Toolkit with Inline Monte Carlo capability for BHTR Analysis
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.
Monte Carlo simulations of the HP model (the "Ising model" of protein folding)
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.
FREYA-a new Monte Carlo code for improved modeling of fission chains
Hagmann, C A; Randrup, J; Vogt, R L
2012-06-12T23:59:59.000Z
A new simulation capability for modeling of individual fission events and chains and the transport of fission products in materials is presented. FREYA ( Fission Yield Event Yield Algorithm ) is a Monte Carlo code for generating fission events providing correlated kinematic information for prompt neutrons, gammas, and fragments. As a standalone code, FREYA calculates quantities such as multiplicity-energy, angular, and gamma-neutron energy sharing correlations. To study materials with multiplication, shielding effects, and detectors, we have integrated FREYA into the general purpose Monte Carlo code MCNP. This new tool will allow more accurate modeling of detector responses including correlations and the development of SNM detectors with increased sensitivity.
Matching NLO QCD with parton shower in Monte Carlo scheme - the KrkNLO method
S. Jadach; W. Placzek; S. Sapeta; A. Siodmok; M. Skrzypek
2015-05-11T23:59:59.000Z
A new method of including the complete NLO QCD corrections to hard processes in the LO parton-shower Monte Carlo (PSMC) is presented. This method, called KrkNLO, requires the use of parton distribution functions in a dedicated Monte Carlo factorization scheme, which is also discussed in this paper. In the future, it may simplify introduction of the NNLO corrections to hard processes and the NLO corrections to PSMC. Details of the method and numerical examples of its practical implementation, as well as comparisons with other calculations, such as MCFM, MC@NLO, POWHEG, for single $Z/\\gamma^*$-boson production at the LHC, are presented.
Zhou, Qiong
2013-08-02T23:59:59.000Z
conditions that included 3 test lengths (15, 30, and 60 items), 4 sample sizes (200, 500, 1000, and 2000), 2 correlation conditions between the predictors and the person ability parameter (rpb=.35 and .8), and 4 binominal distributions of the predictors (p...
Zhai, Pengwang
2009-06-02T23:59:59.000Z
Committee Members, Chia-Ren Hu M. Suhail Zubairy Head of Department, Edward S. Fry August 2006 Major Subject: Physics iii ABSTRACT A Fourth-Order Symplectic Finite-difference Time-domain (FDTD) Method for Light Scattering and a 3D Monte Carlo Code... class of ?getting something vii from nothing?. I have learned much about electromagnetic theory from Dr. Zubairy?s instruction, which provided a solid background for my research. I thank my office mates, Changhui Li and Yu You. Whenever I had problems...
Anderson, James B.
Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy a direct Monte Carlo simulation of an energy-dependent t&molecular reaction system of the type A+ B simulation of a unimo- lecular reaction with an energy-dependent rate constant k3 and with explicit treatment
Wu, Zhigang
Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many; published 29 May 2009 An approach is presented for obtaining a highly accurate description of the energy-level alignment at hybrid interfaces, using quantum Monte Carlo calculations to include many-body effects
Sailhac, Pascal
Inversion of surface nuclear magnetic resonance data by an adapted Monte Carlo method applied, France Abstract Inversion of surface nuclear magnetic resonance (SNMR) provides important information Science B.V. All rights reserved. Keywords: Inversion; Surface nuclear magnetic resonance; Monte Carlo 1
Mezei, Mihaly
An improved acceptance criterion for local move Monte Carlo method in which trial steps change only sevenEfficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated, New York University, New York, New York 10029 Received 20 February 2002; accepted 27 November 2002
Journal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte Carlo
Toral, Raúl
of the system. It is known that if a system is heated to a very high temperature T and then it is slowly cooledJournal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte global actualizationsvia the hybrid Monte Carloalgorithmin theirgeneralizedversion for the proposal
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...
Lee-Yang Zeroes and Logarithmic Corrections in the $?^4_4$ Theory
R. Kenna; C. B. Lang
1992-10-13T23:59:59.000Z
The leading mean-field critical behaviour of $\\phi^4_4$-theory is modified by multiplicative logarithmic corrections. We analyse these corrections both analytically and numerically. In particular we present a finite-size scaling theory for the Lee-Yang zeroes and temperature zeroes, both of which exhibit logarithmic corrections. On lattices from size $8^4$ to $24^4$, Monte-Carlo cluster methods and multi-histogram techniques are used to determine the partition function zeroes closest to the critical point. Finite-size scaling behaviour is verified and the logarithmic corrections are found to be in good agreement with our analytical predictions.
Systematic Coarse-Graining in Nucleation Theory
Marco Schweizer; Leonard Sagis
2015-04-27T23:59:59.000Z
In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force molecular dynamics simulations [J. Diemand, R. Ang\\'{e}lil, K. K. Tanaka, and H. Tanaka, J. Chem. Phys. \\textbf{139}, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei is additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al.\\ and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arrises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and Laviolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.
Nonextensive lattice gauge theories: algorithms and methods
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.
A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems
Chan, Derek Y C
A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems MALEK O for problems where the energy dominates the entropy. An example is parallel tempering, in which simulations the free energy of the system as a direct output of the simulation. Traditional Metropolis MC samples phase
Introduction to Markov Chain Monte Carlo Simulations and their Statistical Analysis
Bernd A. Berg
2004-10-19T23:59:59.000Z
This article is a tutorial on Markov chain Monte Carlo simulations and their statistical analysis. The theoretical concepts are illustrated through many numerical assignments from the author's book on the subject. Computer code (in Fortran) is available for all subjects covered and can be downloaded from the web.
Monte Carlo study of a luminosity detector for the International Linear Collider
H. Abramowicz; R. Ingbir; S. Kananov; A. Levy
2005-08-11T23:59:59.000Z
This paper presents the status of Monte Carlo simulation of one of the luminosity detectors considered for the future e+e- International Linear Collider (ILC). The detector consists of a tungsten/silicon sandwich calorimeter with pad readout. The study was performed for Bhabha scattering events assuming a zero crossing angle for the beams.
Reconstruction for proton computed tomography by tracing proton trajectories: A Monte Carlo study
Reconstruction for proton computed tomography by tracing proton trajectories: A Monte Carlo study 11 January 2006; published 22 February 2006 Proton computed tomography pCT has been explored computed tomography pCT has several potential ad- vantages in medical applications. Its favorable dose
Collective enhancement of nuclear state densities by the shell model Monte Carlo approach
C. Özen; Y. Alhassid; H. Nakada
2015-01-22T23:59:59.000Z
The shell model Monte Carlo (SMMC) approach allows for the microscopic calculation of statistical and collective properties of heavy nuclei using the framework of the configuration-interaction shell model in very large model spaces. We present recent applications of the SMMC method to the calculation of state densities and their collective enhancement factors in rare-earth nuclei.
MonteCarloType Techniques for Processing Interval Uncertainty, and Their Geophysical and
Ward, Karen
MonteCarloType Techniques for Processing Interval Uncertainty, and Their Geophysical contact email vladik@cs.utep.edu Abstract To determine the geophysical structure of a region, we measure are independently normally distributed. Problem: the resulting accuracies are not in line with geophysical intuition
Monte-Carlo-Type Techniques for Processing Interval Uncertainty, and Their Geophysical and
Ward, Karen
Monte-Carlo-Type Techniques for Processing Interval Uncertainty, and Their Geophysical contact email vladik@cs.utep.edu Abstract To determine the geophysical structure of a region, we measure are independently normally distributed. Problem: the resulting accuracies are not in line with geophysical intuition
First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo
Anderson, James B.
First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo Arne Lu, Pennsylvania 16802 Received 20 May 1996; accepted 24 July 1996 Accurate ground state energies comparable FN-DQMC method. The residual energy, the nodal error due to the error in the nodal structure
A Combined Density Functional and Monte Carlo Study of Polycarbonate R. O. Jones and P. Ballone[*
A Combined Density Functional and Monte Carlo Study of Polycarbonate R. O. Jones and P. Ballone and reactivity for organic systems closely related to bisphenol-A-polycarbonate(BPA- PC). The results provide a detailed description of polymers, using bisphenol A polycarbonate (BPA- PC) as an example
Multivariate Population Balances via Moment and Monte Carlo Simulation Methods: An Important Sol application of current/future importance, a multivariate description is required, for which the existing, hopefully, motivate a broader attack on important multivariate population balance problems, including those
Alfè, Dario
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations to study the structural properties of magnesium hydride MgH2 , including the pressure. INTRODUCTION The energetics of metal hydrides has recently become an issue of large scientific
Explicit estimation of higher order modes in fission source distribution of Monte-Carlo calculation
Yamamoto, A.; Sakata, K.; Endo, T. [Nagoya University, Department of Materials, Physics and Energy Engineering, Furo-cho, Chikusa-ku, Nagoya, 464-8603 (Japan)
2013-07-01T23:59:59.000Z
Magnitude of higher order modes in fission source distribution of a multi-group Monte-Carlo calculation is estimated using the orthogonal property of forward and adjoint fission source distributions. Calculation capability of the forward and adjoint fission source distributions for fundamental and higher order modes are implemented in the AEGIS code, which is a two-dimensional transport code based on the method of characteristics. With the calculation results of the AEGIS code, magnitudes of the first to fifth higher order modes in fission source distribution obtained by the multi-group Monte-Carlo code GMVP are estimated. There are two contributions in the present study - (1) establishment of a surrogate model, which represents convergence of fission source distribution taking into account the inherent statistical 'noise' of higher order modes of Monte-Carlo calculations and (2) independent confirmation of the estimated dominance ratio in a Monte-Carlo calculation. The surrogate model would contribute to studies of the inter-cycle correlation and estimation of sufficient number of inactive/active cycles. (authors)
Dose distribution close to metal implants in Gamma Knife Radiosurgery: A Monte Carlo study
Yu, K.N.
Detachable Coil GDC system was used to localize and obliterate the aneurysm.5 Soft platinum coils were8 II. METHODOLOGY The Monte Carlo system employed is the PRESTA Pa- rameter Reduced Electron be predicted correctly by the present treatment planning system, GammaPlan,1 be- cause the calculations
Bayes and Big Data: The Consensus Monte Carlo Algorithm Steven L. Scott1
Cortes, Corinna
Bayes and Big Data: The Consensus Monte Carlo Algorithm Steven L. Scott1 , Alexander W. Blocker1 of Business October 31, 2013 Abstract A useful definition of "big data" is data that is too big to comfortably by splitting data across multiple machines. Communication between large numbers of machines is expensive
Hale, Barbara N.
CALCULATION OF SCALED NUCLEATION RATES FOR WATER USING MONTE CARLO GENERATED CLUSTER FREE ENERGYMattio All Rights Reserved #12;iii ABSTRACT Helmholtz free energy differences, -dFn , are calculated inconsistent with the experimental properties of water. Summation of the scaled TIP4P free energy differences
Monte Carlo simulation of electron transport in degenerate and inhomogeneous semiconductors
Monte Carlo simulation of electron transport in degenerate and inhomogeneous semiconductors Mona concentrations up to 1020 cm-3 . De- generate semiconductors are important for thermoelectric and thermionic transport in degenerate semiconductor-based structures. If the electron wavelength is smaller than
Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060
Feres, Renato
Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060 Michael Blech concerns facing the United States over the next 50 years. This progressive disease is currently the sixth on the United States population, and second, the simulation models both prevalence and mortality. Both
Sequential Monte Carlo in Model Comparison: Example in Cellular Dynamics in Systems Biology
Richardson, David
: American Statistical Association (2009): 1274-1287. Abstract Sequential Monte Carlo analysis of time series. Mukherjee L. You M. West -- Published in: JSM Proceedings/Bayesian Statistical Science. Alexandria, VA statistical model assessment is really just beginning in this new field. Single cell time series data
A new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling
Holzwarth, Natalie
it to models exhibiting first-order or second-order phase transitions. © 2004 American Association of PhysicsA new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling D. P. Landau for doing simulations in classical statistical physics in a different way. Instead of sampling
NUCLEOSYNTHESIS IN THE EARLY GALAXY F. Montes,1,2,3
Cowan, John
NUCLEOSYNTHESIS IN THE EARLY GALAXY F. Montes,1,2,3 T. C. Beers,2,4 J. Cowan,5 T. Elliot,2,3,6 K the observations. Subject headinggs: Galaxy: abundances -- nuclear reactions, nucleosynthesis, abundances -- stars-abundances and subtracting them from the observed solar system abundances. If there is an addi- tional nucleosynthesis
arXiv:physics/000104722Jan2000 Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
Militzer, Burkhard
arXiv:physics/000104722Jan2000 Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B University of Illinois at Urbana-Champaign, Urbana, IL 61801 (January 21, 2000) Restricted path integral of the path integral. Further, we compare the results obtained with a free particle nodal restriction
Calculating Risk of Cost Using Monte Carlo Simulations with Fuzzy Parameters in Civil Engineering
Pownuk, Andrzej
Calculating Risk of Cost Using Monte Carlo Simulations with Fuzzy Parameters in Civil Engineering MICHAL BE¸TKOWSKI Department of Civil Engineering, Silesian University of Technology,Gliwice, Poland, mb@zeus.polsl.gliwice.pl ANDRZEJ POWNUK Department of Civil Engineering, Silesian University of Technology,Gliwice, Poland, pownuk
Composition of Fish Communities in a European Macrotidal Salt Marsh (the Mont Saint-Michel Bay,
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
Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy
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
Monte Carlo Tree Search for Simulated Car Racing Jacob Fischer1
Togelius, Julian
(TORCS) is a popular platform for experimenting with different AI methods in car racing. A va- rietyMonte Carlo Tree Search for Simulated Car Racing Jacob Fischer1 , Nikolaj Falsted1 , Mathias be modified to achieve this. In this paper, we investi- gate the application of MCTS to simulated car racing
Study of CANDU Thorium-based Fuel Cycles by Deterministic and Monte Carlo Methods
Paris-Sud XI, Université de
Study of CANDU Thorium-based Fuel Cycles by Deterministic and Monte Carlo Methods A. Nuttin1 , P, there is a renewal of interest in self-sustainable thorium fuel cycles applied to various concepts such as Molten here, with a shorter term view, to re-evaluate the economic competitiveness of once-through thorium
The polarized emissivity of a wind-roughened sea surface: A Monte Carlo model
Theiler, James
The polarized emissivity of a wind-roughened sea surface: A Monte Carlo model Bradley G. Henderson-infrared emissivity of a wind-roughened sea surface. The model includes the effects of both shadowing and the reflected component of surface emission. By using Stokes vectors to quantify the radiation along a given ray
Quantum Monte Carlo study of a disordered 2D Josephson junction array
Stroud, David
Quantum Monte Carlo study of a disordered 2D Josephson junction array W.A. Al-Saidi *, D. Stroud not be established even * Corresponding author. E-mail addresses: al-saidi.1@osu.edu (W.A. Al-Saidi), stroud
Sequential Monte Carlo for Simultaneous Passive Device-Free Tracking and Sensor Localization Using
Rabbat, Michael
Sequential Monte Carlo for Simultaneous Passive Device-Free Tracking and Sensor Localization Using Men Beijing Univ. Posts & Telecom. Beijing, China menad@bupt.edu.cn ABSTRACT This paper presents and evaluates a method for simulta- neously tracking a target while localizing the sensor nodes of a passive
A Methodological Comparison of Monte Carlo Simulation and Epoch-Era Analysis for
de Weck, Olivier L.
techniques, morphological analysis, scenario planning · Semi-quantitative methods (can be used to initialize%) Probabilistic risk assessment (PRA), Fault Tree Analysis (FTA), Hazards Analysis (HA), Failure modes and effectsA Methodological Comparison of Monte Carlo Simulation and Epoch-Era Analysis for Tradespace
Ryan, Dominic
Monte Carlo simulations of transverse spin freezing in the three-dimensional frustrated Heisenberg of the spins freeze leading to a noncollinear spin structure dominated by ferromagnetic correlations. The phase as the transverse degrees of freedom order.' Theoretical support for a transverse spin freezing tran- sition
Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford
Giles, Mike
rates exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte In computational finance, stochastic differential equations are used to model the behaviour of stocks interest31, 2013 5 / 33 #12;SDEs in Finance Examples: Geometric Brownian motion (Black-Scholes model for stock
Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford
Giles, Mike
exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte Carlo finance, stochastic differential equations are used to model the behaviour of stocks interest rates in Finance Examples: Geometric Brownian motion (Black-Scholes model for stock prices) dS = r S dt + S dW Cox
A Monte Carlo Method Used for the Identification of the Muscle Spindle
Rigas, Alexandros
the behavior of the muscle spindle by using a logistic regression model. The system receives input from. Key words: Exact logistic regression, likelihood function, Monte Carlo technique, muscle spin- dle. 21 is part of the skeletal muscles and is responsible for the initiation of move- ment and the maintenance
Ilan, Boaz
Monte-Carlo simulations of photon transport to predict the performance of LSCs based on "type-II" CdSe. In addition, when the LSC has CdSe-CdTe nanorods that are aligned perpendicular to the top surface, the escape.1063/1.3619809] I. INTRODUCTION Photovoltaic (PV) solar cells have become much more efficient over the past few
Usefulness of the reversible jump Markov chain Monte Carlo model in regional flood frequency
Ribatet, Mathieu
Usefulness of the reversible jump Markov chain Monte Carlo model in regional flood frequency; revised 3 May 2007; accepted 17 May 2007; published 3 August 2007. [1] Regional flood frequency analysis and the index flood approach. Results show that the proposed estimator is absolutely suited to regional
Instabilities in Molecular Dynamics Integrators used in Hybrid Monte Carlo Simulations
B. Joo; UKQCD Collaboration
2001-10-11T23:59:59.000Z
We discuss an instability in the leapfrog integration algorithm, widely used in current Hybrid Monte Carlo (HMC) simulations of lattice QCD. We demonstrate the instability in the simple harmonic oscillator (SHO) system where it is manifest. We demonstrate the instability in HMC simulations of lattic QCD with dynamical Wilson-Clover fermions and discuss implications for future simulations of lattice QCD.
Use of single scatter electron monte carlo transport for medical radiation sciences
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.
Monte Carlo Adaptive Technique for Sensitivity Analysis of a Large-scale Air Pollution Model
Dimov, Ivan
Monte Carlo Adaptive Technique for Sensitivity Analysis of a Large-scale Air Pollution Model Ivan of input parameters contribution into output variability of a large- scale air pollution model]. This model simulates the transport of air pollutants and has been developed by Dr. Z. Zlatev and his
Autologistic Regression Analysis of Spatial-Temporal Binary Data via Monte Carlo
Aukema, Brian
Autologistic Regression Analysis of Spatial-Temporal Binary Data via Monte Carlo Maximum Likelihood regression analysis of binary data that are measured on a spatial lattice and repeatedly over discrete time points. We propose a spatial- temporal autologistic regression model and draw statistical inference via
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.
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.
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.
Generalized Quantum Theory and Mathematical Foundations of Quantum Field Theory
Maroun, Michael Anthony
2013-01-01T23:59:59.000Z
The Unique Status of Condensed Matter Theory . . . . . . . .of a Satisfactory Theory . . . . . . . . . . . . BasicThe Generalized Quantum Theory The Postulates and Philosophy
Tom Banks
1999-11-10T23:59:59.000Z
This is a series of lectures on M Theory for cosmologists. After summarizing some of the main properties of M Theory and its dualities I show how it can be used to address various fundamental and phenomenological issues in cosmology.
Henderson, Leah
2010-01-01T23:59:59.000Z
This thesis consists of three papers on the nature of scientific theories and inference. In many cases, scientific theories can be regarded as organized into hierarchies, with higher levels sometimes called 'paradigms', ...
Covariant Noncommutative Field Theory
Estrada-Jimenez, S. [Licenciaturas en Fisica y en Matematicas, Facultad de Ingenieria, Universidad Autonoma de Chiapas Calle 4a Ote. Nte. 1428, Tuxtla Gutierrez, Chiapas (Mexico); Garcia-Compean, H. [Departamento de Fisica, Centro de Investigacion y de Estudios Avanzados del IPN P.O. Box 14-740, 07000 Mexico D.F., Mexico and Centro de Investigacion y de Estudios Avanzados del IPN, Unidad Monterrey Via del Conocimiento 201, Parque de Investigacion e Innovacion Tecnologica (PIIT) Autopista nueva al Aeropuerto km 9.5, Lote 1, Manzana 29, cp. 66600 Apodaca Nuevo Leon (Mexico); Obregon, O. [Instituto de Fisica de la Universidad de Guanajuato P.O. Box E-143, 37150 Leon Gto. (Mexico); Ramirez, C. [Facultad de Ciencias Fisico Matematicas, Universidad Autonoma de Puebla, P.O. Box 1364, 72000 Puebla (Mexico)
2008-07-02T23:59:59.000Z
The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced.
Liquid-state polaron theory of the hydrated electron revisited
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.
Topological quantum field theories
Albert Schwarz
2000-11-29T23:59:59.000Z
Following my plenary lecture on ICMP2000 I review my results concerning two closely related topics: topological quantum field theories and the problem of quantization of gauge theories. I start with old results (first examples of topological quantum field theories were constructed in my papers in late seventies) and I come to some new results, that were not published yet.
Gauge theories on noncommutative spaces
Albert Schwarz
2000-11-29T23:59:59.000Z
I review my results about noncommutative gauge theories and about the relation of these theories to M(atrix) theory following my lecture on ICMP 2000.
Higher Auslander-Reiten Theory
West, Jacob
2015-01-01T23:59:59.000Z
Linearly Com- pact Rings. Applications. , Category Theory,Homology Theory and their Applications II. Lecture Notes in1977), 519– , Representation Theory of Artin Algebras VI: A
Limit theory for overfit models
Calhoun, Grayson Ford
2009-01-01T23:59:59.000Z
theory. . . . . . . . . . . . . . . . . . . . . . . . .1.2 Asymptotic Theory and Main Results . . . . . . . . .Chapter 2 Limit theory for comparing over?t models out-of-
Review: Theories of Sustainable Development
Laberge, Yves
2015-01-01T23:59:59.000Z
Review: Theories of Sustainable Development Edited By JudithTheories of Sustainable Development. Abingdon: Routledge,Routledge Studies in Sustainable Development. Theories of
Theorizing Practice and Practicing Theory
Feldman, Martha S; Orlikowski, Wanda J
2011-01-01T23:59:59.000Z
Practice and Practicing Theory Organization Science 22(5),Practice and Practicing Theory Organization Science 22(5),Practice and Practicing Theory Organization Science 22(5),
Baes, Maarten
2008-01-01T23:59:59.000Z
that is inherent in Monte Carlo radiative transfer simulations. As the typical detectors used in Monte Carlo negligible, we recommend the use of smart detectors in Monte Carlo radiative transfer simulations. Key wordsMon. Not. R. Astron. Soc. 391, 617623 (2008) doi:10.1111/j.1365-2966.2008.13941.x Smart detectors
Paris-Sud XI, Université de
, France and its relationship with Mont-Blanc glacier fluctuations M., Debret1, 2 , E., Chapron3, 2 , M large glaciers from the Mont Blanc Massif, and fluctuations in Rhone River flood supply in Lake Le Bourget is interpreted as resulting essentially from Mont Blanc Glacier activity during the Holocene
II.2K-Theory and Intersection Theory
II.2K-Theory and Intersection Theory Henri Gillet 2.1 Introduction.3 K-Theory and Intersection Multiplicities ......................................... 253 Serre's tor Groups .............................................. 259 Higher Rational Equivalence and Milnor K-Theory
Sociology: Computational Organization Theory Sociology: Computational Organization Theory
Sadeh, Norman M.
Sociology: Computational Organization Theory Sociology: Computational Organization Theory Kathleen; organization theory; organizational learning; social networks; expert systems Citation: Kathleen Carley, 1994, "Sociology: Computational Organization Theory." Social Science Computer Review, 12(4): 611-624. #12;Sociology
Thermodynamic perturbation theory for associating fluids confined in a 1- dimensional pore
Marshall, Bennett D
2015-01-01T23:59:59.000Z
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the low dimensional space, results in orientationally ordered associated clusters. This local order enhances association due to a decrease in orientational entropy. Unlike bulk 3D fluids which are orientationally homogeneous, association in 1D necessitates the self - consistent calculation of the orientational distribution function. To test the new theory, Monte Carlo simulations are performed and the theory is found to be accurate. The theory developed in this paper may be used as a tool to study hydrogen bonding of molecules in 1D zeolites as well as hydrogen bonding of water in carbon nanotubes.
John H. Schwarz
1995-03-20T23:59:59.000Z
A brief review of the status of duality symmetries in string theory is presented. The evidence is accumulating rapidly that an enormous group of duality symmetries, including perturbative T dualities and non-perturbative S-dualities, underlies string theory. It is my hope that an understanding of these symmetries will suggest the right way to formulate non-perturbative string theory. Whether or not this hope is realized, it has already been demonstrated that this line of inquiry leads to powerful new tools for understanding gauge theories and new evidence for the uniqueness of string theory, as well as deep mathematical results.
Battenfeld, Ingo
2008-01-01T23:59:59.000Z
This thesis presents Topological Domain Theory as a powerful and flexible framework for denotational semantics. Topological Domain Theory models a wide range of type constructions and can interpret many computational features. Furthermore, it has...We begin by describing the categories of Topological Domain Theory, and their categorical structure. In particular, we recover the basic constructions of domain theory, such as products, function spaces, fixed points and recursive types, in the context of Topological Domain Theory....As a central contribution, we give a detailed account of how computational effects can be modelled in Topological Domain Theory. Following recent work of Plotkin and Power, who proposed to construct effect monads via free algebra functors, this is done by showing that free algebras for a large class of parametrised equational theories exist in Topological Domain Theory. These parametrised equational theories are expressive enough to generate most of the standard examples of effect monads. Moreover, the free algebras in Topological Domain Theory are obtained by an explicit inductive construction, using only basic topological and set-theoretical principles....We also give a comparison of Topological and Classical Domain Theory. The category of omega-continuous dcpos embeds into Topological Domain Theory, and we prove that this embedding preserves the basic domain-theoretic constructions in most cases. We show that the classical powerdomain constructions on omega-continuous dcpos, including the probabilistic powerdomain, can be recovered in Topological Domain Theory....Finally, we give a synthetic account of Topological Domain Theory. We show that Topological Domain Theory is a specific model of Synthetic Domain Theory in the realizability topos over Scott's graph model. We give internal characterisations of the categories of Topological Domain Theory in this realizability topos, and prove the corresponding categories to be internally complete and weakly small. This enables us to show that Topological Domain Theory can model the polymorphic lambda-calculus, and to obtain a richer collection of free algebras than those constructed earlier....In summary, this thesis shows that Topological Domain Theory supports a wide range of semantic constructions, including the standard domain-theoretic constructions, computational effects and polymorphism, all within a single setting....
Magnetism Theory Group / POSTECH Magnetism Theory Group / POSTECH
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
Huš, Matej; Urbic, Tomaz, E-mail: tomaz.urbic@fkkt.uni-lj.si [Department of Chemistry and Chemical Technology, University of Ljubljana, Chair of Physical Chemistry, Ve?na pot 113, SI-1000 Ljubljana (Slovenia); Munaò, Gianmarco [Dipartimento di Fisica e di Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina (Italy)
2014-10-28T23:59:59.000Z
Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.
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.
Smart, Simon Daniel
2014-02-04T23:59:59.000Z
The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte–Carlo Simon Smart Trinity College This dissertation is submitted for the degree of Doctor of Philosophy at the University of Cambridge, December... 2013 For my mother Diana Jean Smart 1956-2013 The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte–Carlo Simon Smart Abstract Full Configuration Interaction Quantum Monte–Carlo (FCIQMC) al- lows...
Noncommutative Dipole Field Theories
K. Dasgupta; M. M. Sheikh-Jabbari
2002-02-05T23:59:59.000Z
Assigning an intrinsic constant dipole moment to any field, we present a new kind of associative star product, the dipole star product, which was first introduced in [hep-th/0008030]. We develop the mathematics necessary to study the corresponding noncommutative dipole field theories. These theories are sensible non-local field theories with no IR/UV mixing. In addition we discuss that the Lorentz symmetry in these theories is ``softly'' broken and in some particular cases the CP (and even CPT) violation in these theories may become observable. We show that a non-trivial dipole extension of N=4, D=4 gauge theories can only be obtained if we break the SU(4) R (and hence super)-symmetry. Such noncommutative dipole extensions, which in the maximal supersymmetric cases are N=2 gauge theories with matter, can be embedded in string theory as the theories on D3-branes probing a smooth Taub-NUT space with three form fluxes turned on or alternatively by probing a space with R-symmetry twists. We show the equivalences between the two approaches and also discuss the M-theory realization.
Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials
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.
Local pressure of confined fluids inside nanoslit pores -- A density functional theory prediction
F. Heidari; G. A. Mansoori; E. Keshavarzi
2013-07-18T23:59:59.000Z
In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to obtain the force balance equation which leads to a general equation to predict the local normal component of the pressure tensor. Our approach yields a general equation for predicting the normal pressure of confined fluids and it satisfies the exact bulk thermodynamics equation when the pore width approaches infinity. As two basic examples, we report the solution of the general equation for hard-sphere (HS) and Lennard-Jones (LJ) fluids confined between two parallel-structureless hard walls. To do so, we use the modified fundamental measure theory (mFMT) to obtain the normal pressure for hard-sphere confined fluid and mFMT incorporated with the Rosenfeld perturbative DFT for the LJ fluid. Effects of different variables including pore width, bulk density and temperature on the behavior of normal pressure are studied and reported. Our predicted results show that in both HS and LJ cases the confined fluids normal pressure has an oscillatory behavior and the number of oscillations increases with bulk density and temperature. The oscillations also become broad and smooth with pore width at a constant temperature and bulk density. In comparison with the HS confined fluid, the values of normal pressure for the LJ confined fluid as well as its oscillations at all distances from the walls are less profound.
Spencer, Liam P.; Yang, Ping; Minasian, Stefan G.; Jilek, Robert E.; Batista, Enrique R.; Boland, Kevin S.; Boncella, James M.; Conradson, S. D.; Clark, David L.; Hayton, Trevor W.; Kozimor, Stosh A.; Martin, Richard L.; MacInnes, Molly M.; Olson, Angela C.; Scott, Brian L.; Shuh, D. K.; Wilkerson, Marianne P.
2013-02-13T23:59:59.000Z
Synthetic routes to salts containing uranium bisimido tetrahalide anions [U(NR)(2)X-4](2-) (X = Cl-, Br-) and non-coordinating NEt4+ and PPh4+ countercations are reported. In general, these compounds can be prepared from U(NR)(2)I-2(THF)(x) (x = 2 and R = 'Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl-, the [U(NMe)(2)](2 +) cation also reacts with Br- to form stable [NEt4](2)[U(NMe)(2)Br-4] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO2](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh4](2)[U((NBu)-Bu-t)(2)Cl-4] and [PPh4](2)[UO2Cl4]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.
Theory and Modeling of Weakly Bound/Physisorbed Materials
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
MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package
Lin, Jiao Y Y; Granroth, Garrett E; Abernathy, Douglas L; Lumsden, Mark D; Winn, Barry; Aczel, Adam A; Aivazis, Michael; Fultz, Brent
2015-01-01T23:59:59.000Z
MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering experiments. By adopting modern software engineering practices such as using composite and visitor design patterns for representing and accessing neutron scatterers, and using recursive algorithms for multiple scattering, MCViNE is flexible enough to handle sophisticated neutron scattering problems including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can take advantage of simulation components in linear-chain-based MC ray tracing packages widely used in instrument design and optimization, as well as NumPy-based components that make prototypes useful and easy to develop. These developments have enabled us to carry out detailed simulations of neutron scatteri...
The energy injection and losses in the Monte Carlo simulations of a diffusive shock
Wang, Xin
2011-01-01T23:59:59.000Z
Although diffusive shock acceleration (DSA) could be simulated by some well-established models, the assumption of the injection rate from the thermal particles to the superthermal population is still a contentious problem. But in the self-consistent Monte Carlo simulations, because of the prescribed scattering law instead of the assumption of the injected function, hence particle injection rate is intrinsically defined by the prescribed scattering law. We expect to examine the correlation of the energy injection with the prescribed multiple scattering angular distributions. According to the Rankine-Hugoniot conditions, the energy injection and the losses in the simulation system can directly decide the shock energy spectrum slope. By the simulations performed with multiple scattering law in the dynamical Monte Carlo model, the energy injection and energy loss functions are obtained. As results, the case applying anisotropic scattering law produce a small energy injection and large energy losses leading to a s...
Miura, Shinichi [Institute for Molecular Science, 38 Myodaiji, Okazaki 444-8585 (Japan)
2007-03-21T23:59:59.000Z
In this paper, we present a path integral hybrid Monte Carlo (PIHMC) method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids [S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004)] to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Translational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed.
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.
Hard-sphere melting and crystallization with event-chain Monte Carlo
Isobe, Masaharu
2015-01-01T23:59:59.000Z
We simulate crystallization and melting with local Monte Carlo (LMC), event-chain Monte Carlo (ECMC), and with event-driven molecular dynamics (EDMD) in systems with up to one million three-dimensional hard spheres. We illustrate that our implementations of the three algorithms rigorously coincide in their equilibrium properties. We then study nucleation in the NVE ensemble from the fcc crystal into the homogeneous liquid phase and from the liquid into the homogeneous crystal. ECMC and EDMD both approach equilibrium orders of magnitude faster than LMC. ECMC is also notably faster than EDMD, especially for the equilibration into a crystal from a disordered initial condition at high density. ECMC can be trivially implemented for hard-sphere and for soft-sphere potentials, and we suggest possible applications of this algorithm for studying jamming and the physics of glasses, as well as disordered systems.
Rasch, Kevin M.; Hu, Shuming; Mitas, Lubos [Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)] [Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)
2014-01-28T23:59:59.000Z
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference in the valence fixed-node biases is studied across a set of atoms, molecules, and also Si, C solid crystals. We show that the key features which affect the fixed-node errors are the differences in electron density and the degree of node nonlinearity. The findings reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems, provide new perspectives on the origins of the fixed-node biases in calculations of molecular and condensed systems, and carry implications for pseudopotential constructions for heavy elements.
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.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Tringe, J. W.; Ileri, N.; Levie, H. W.; Stroeve, P.; Ustach, V.; Faller, R.; Renaud, P.
2015-08-01T23:59:59.000Z
We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spectroscopy (FCS) and by direct imaging of fluorescently-labeled proteins. We first use the ESPResSo Molecular Dynamics code to estimate the surface transport distance for neutral and charged proteins. We then employ a Monte Carlo model to calculate the paths of protein molecules on surfaces and in the bulk liquid transport medium. Our results show that the transport characteristics depend strongly on the degree of molecular surface coverage.more »Atomic force microscope characterization of surfaces exposed to WGA proteins for 1000 s show large protein aggregates consistent with the predicted coverage. These calculations and experiments provide useful insight into the details of molecular motion in confined geometries.« less
Calculating alpha Eigenvalues in a Continuous-Energy Infinite Medium with Monte Carlo
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.
Lucien Hardy
2013-03-06T23:59:59.000Z
We discuss how to reconstruct quantum theory from operational postulates. In particular, the following postulates are consistent only with for classical probability theory and quantum theory. Logical Sharpness: There is a one-to-one map between pure states and maximal effects such that we get unit probability. This maximal effect does not give probability equal to one for any other pure state. Information Locality: A maximal measurement is effected on a composite system if we perform maximal measurements on each of the components. Tomographic Locality: The state of a composite system can be determined from the statistics collected by making measurements on the components. Permutability: There exists a reversible transformation on any system effecting any given permutation of any given maximal set of distinguishable states for that system. Sturdiness: Filters are non-flattening. To single out quantum theory we need only add any requirement that is inconsistent with classical probability theory and consistent with quantum theory.
Pérez-Andújar, Angélica [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States); Zhang, Rui; Newhauser, Wayne [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)
2013-12-15T23:59:59.000Z
Purpose: Stray neutron radiation is of concern after radiation therapy, especially in children, because of the high risk it might carry for secondary cancers. Several previous studies predicted the stray neutron exposure from proton therapy, mostly using Monte Carlo simulations. Promising attempts to develop analytical models have also been reported, but these were limited to only a few proton beam energies. The purpose of this study was to develop an analytical model to predict leakage neutron equivalent dose from passively scattered proton beams in the 100-250-MeV interval.Methods: To develop and validate the analytical model, the authors used values of equivalent dose per therapeutic absorbed dose (H/D) predicted with Monte Carlo simulations. The authors also characterized the behavior of the mean neutron radiation-weighting factor, w{sub R}, as a function of depth in a water phantom and distance from the beam central axis.Results: The simulated and analytical predictions agreed well. On average, the percentage difference between the analytical model and the Monte Carlo simulations was 10% for the energies and positions studied. The authors found that w{sub R} was highest at the shallowest depth and decreased with depth until around 10 cm, where it started to increase slowly with depth. This was consistent among all energies.Conclusion: Simple analytical methods are promising alternatives to complex and slow Monte Carlo simulations to predict H/D values. The authors' results also provide improved understanding of the behavior of w{sub R} which strongly depends on depth, but is nearly independent of lateral distance from the beam central axis.
Perfetti, Christopher M [ORNL] [ORNL; Martin, William R [University of Michigan] [University of Michigan; Rearden, Bradley T [ORNL] [ORNL; Williams, Mark L [ORNL] [ORNL
2012-01-01T23:59:59.000Z
Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the SHIFT Monte Carlo code within the Scale code package. The methods were used for several simple test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Ibrahim, Ahmad M.; Wilson, Paul P.H.; Sawan, Mohamed E.; Mosher, Scott W.; Peplow, Douglas E.; Wagner, John C.; Evans, Thomas M.; Grove, Robert E.
2015-06-30T23:59:59.000Z
The CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques dramatically increase the efficiency of neutronics modeling, but their use in the accurate design analysis of very large and geometrically complex nuclear systems has been limited by the large number of processors and memory requirements for their preliminary deterministic calculations and final Monte Carlo calculation. Three mesh adaptivity algorithms were developed to reduce the memory requirements of CADIS and FW-CADIS without sacrificing their efficiency improvement. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as muchmore »geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility. Using these algorithms resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation and, additionally, increased the efficiency of the Monte Carlo simulation by a factor of at least 3.4. The three algorithms enabled this difficult calculation to be accurately solved using an FW-CADIS simulation on a regular computer cluster, eliminating the need for a world-class super computer.« less
Monte Carlo Studies of the CALICE AHCAL Tiles Gaps and Non-uniformities
Felix Sefkow; Angela Lucaci-Timoce
2010-06-18T23:59:59.000Z
The CALICE analog HCAL is a highly granular calorimeter, proposed for the International Linear Collider. It is based on scintillator tiles, read out by silicon photomultipliers (SiPMs). The effects of gaps between the calorimeter tiles, as well as the non-uniform response of the tiles, in view of the impact on the energy resolution, are studied in Monte Carlo events. It is shown that these type of effects do not have a significant influence on the measurement of hadron showers.
Application of diffusion Monte Carlo to materials dominated by van der Waals interactions
Benali, Anouar [Argonne National Laboratory (ANL); Shulenburger, Luke [Sandia National Laboratory (SNL); Romero, Nichols [Argonne National Laboratory (ANL); Kim, Jeongnim [ORNL; Von Lilienfeld, Anatole [University of Basel
2014-01-01T23:59:59.000Z
Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.
Equation of state of strongly coupled quark--gluon plasma -- Path integral Monte Carlo results
V. S. Filinov; M. Bonitz; Y. B. Ivanov; V. V. Skokov; P. R. Levashov; V. E. Fortov
2009-05-04T23:59:59.000Z
A strongly coupled plasma of quark and gluon quasiparticles at temperatures from $ 1.1 T_c$ to $3 T_c$ is studied by path integral Monte Carlo simulations. This method extends previous classical nonrelativistic simulations based on a color Coulomb interaction to the quantum regime. We present the equation of state and find good agreement with lattice results. Further, pair distribution functions and color correlation functions are computed indicating strong correlations and liquid-like behavior.
Maximum likelihood parameter estimation in time series models using sequential Monte Carlo
Yildirim, Sinan
2013-06-11T23:59:59.000Z
, respectively. This approach is useful to handle the case where the columns of Y are generated sequentially in time, such as in audio signal processing. Usually very large number of columns in Y leads to the necessity of online algorithms to learn the model... .6 (dashed lines). For illustrative purposes, every 1000th estimate is shown . . . . . . . . . . . . . . . . . . . . . . . 130 6.1 Histograms of Monte Carlo estimates of gradients of log p?,?,?? (Y ?,?,?) w.r.t. the parameters of the ?-stable distribution...
Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo
Motta, M.; Galli, D. E.; Vitali, E. [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy)] [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, via Bonomea 265, 34136 Trieste (Italy)] [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, via Bonomea 265, 34136 Trieste (Italy)
2014-01-14T23:59:59.000Z
The phaseless Auxiliary Field Quantum Monte Carlo (AFQMC) method provides a well established approximation scheme for accurate calculations of ground state energies of many-fermions systems. Here we address the possibility of calculating imaginary time correlation functions with the phaseless AFQMC. We give a detailed description of the technique and test the quality of the results for static properties and imaginary time correlation functions against exact values for small systems.
The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units
Hall, Clifford [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Ji, Weixiao [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)] [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Blaisten-Barojas, Estela, E-mail: blaisten@gmu.edu [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)
2014-02-01T23:59:59.000Z
We present a CPU–GPU system for runtime acceleration of large molecular simulations using GPU computation and memory swaps. The memory architecture of the GPU can be used both as container for simulation data stored on the graphics card and as floating-point code target, providing an effective means for the manipulation of atomistic or molecular data on the GPU. To fully take advantage of this mechanism, efficient GPU realizations of algorithms used to perform atomistic and molecular simulations are essential. Our system implements a versatile molecular engine, including inter-molecule interactions and orientational variables for performing the Metropolis Monte Carlo (MMC) algorithm, which is one type of Markov chain Monte Carlo. By combining memory objects with floating-point code fragments we have implemented an MMC parallel engine that entirely avoids the communication time of molecular data at runtime. Our runtime acceleration system is a forerunner of a new class of CPU–GPU algorithms exploiting memory concepts combined with threading for avoiding bus bandwidth and communication. The testbed molecular system used here is a condensed phase system of oligopyrrole chains. A benchmark shows a size scaling speedup of 60 for systems with 210,000 pyrrole monomers. Our implementation can easily be combined with MPI to connect in parallel several CPU–GPU duets. -- Highlights: •We parallelize the Metropolis Monte Carlo (MMC) algorithm on one CPU—GPU duet. •The Adaptive Tempering Monte Carlo employs MMC and profits from this CPU—GPU implementation. •Our benchmark shows a size scaling-up speedup of 62 for systems with 225,000 particles. •The testbed involves a polymeric system of oligopyrroles in the condensed phase. •The CPU—GPU parallelization includes dipole—dipole and Mie—Jones classic potentials.
An analysis of 4-quark energies in SU(2) lattice Monte Carlo
Sadataka Furui; Bilal Masud
1998-09-12T23:59:59.000Z
Energies of four-quark systems with the tetrahedral geometry measured by the static quenched SU(2) lattice Monte Carlo method are analyzed by parametrizing the gluon overlap factor in the form exp(-[bs EA+{\\sqrt bs}FP]) where A and P are the area and the perimeter defined mainly by the positions of the four quarks, bs is the string constant in the 2-quark potentials and E, F are constants.
Automated Lattice Perturbation Theory
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.
Theory Modeling and Simulation
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.
Monte Carlo Study of Patchy Nanostructures Self-Assembled from a Single Multiblock Chain
Jakub Krajniak; Michal Banaszak
2014-10-15T23:59:59.000Z
We present a lattice Monte Carlo simulation for a multiblock copolymer chain of length N=240 and microarchitecture $(10-10)_{12}$.The simulation was performed using the Monte Carlo method with the Metropolis algorithm. We measured average energy, heat capacity, the mean squared radius of gyration, and the histogram of cluster count distribution. Those quantities were investigated as a function of temperature and incompatibility between segments, quantified by parameter {\\omega}. We determined the temperature of the coil-globule transition and constructed the phase diagram exhibiting a variety of patchy nanostructures. The presented results yield a qualitative agreement with those of the off-lattice Monte Carlo method reported earlier, with a significant exception for small incompatibilities,{\\omega}, and low temperatures, where 3-cluster patchy nanostructures are observed in contrast to the 2-cluster structures observed for the off-lattice $(10-10)_{12}$ chain. We attribute this difference to a considerable stiffness of lattice chains in comparison to that of the off-lattice chains.
Alhassan, Erwin; Duan, Junfeng; Gustavsson, Cecilia; Koning, Arjan; Pomp, Stephan; Rochman, Dimitri; Österlund, Michael
2013-01-01T23:59:59.000Z
Analyses are carried out to assess the impact of nuclear data uncertainties on keff for the European Lead Cooled Training Reactor (ELECTRA) using the Total Monte Carlo method. A large number of Pu-239 random ENDF-formated libraries generated using the TALYS based system were processed into ACE format with NJOY99.336 code and used as input into the Serpent Monte Carlo neutron transport code to obtain distribution in keff. The keff distribution obtained was compared with the latest major nuclear data libraries - JEFF-3.1.2, ENDF/B-VII.1 and JENDL-4.0. A method is proposed for the selection of benchmarks for specific applications using the Total Monte Carlo approach. Finally, an accept/reject criterion was investigated based on chi square values obtained using the Pu-239 Jezebel criticality benchmark. It was observed that nuclear data uncertainties in keff were reduced considerably from 748 to 443 pcm by applying a more rigid acceptance criteria for accepting random files.
Erwin Alhassan; Henrik Sjöstrand; Junfeng Duan; Cecilia Gustavsson; Arjan Koning; Stephan Pomp; Dimitri Rochman; Michael Österlund
2013-04-04T23:59:59.000Z
Analyses are carried out to assess the impact of nuclear data uncertainties on keff for the European Lead Cooled Training Reactor (ELECTRA) using the Total Monte Carlo method. A large number of Pu-239 random ENDF-formated libraries generated using the TALYS based system were processed into ACE format with NJOY99.336 code and used as input into the Serpent Monte Carlo neutron transport code to obtain distribution in keff. The keff distribution obtained was compared with the latest major nuclear data libraries - JEFF-3.1.2, ENDF/B-VII.1 and JENDL-4.0. A method is proposed for the selection of benchmarks for specific applications using the Total Monte Carlo approach. Finally, an accept/reject criterion was investigated based on chi square values obtained using the Pu-239 Jezebel criticality benchmark. It was observed that nuclear data uncertainties in keff were reduced considerably from 748 to 443 pcm by applying a more rigid acceptance criteria for accepting random files.
Nonequilibrium candidate Monte Carlo: A new tool for efficient equilibrium simulation
Nilmeier, Jerome P.; Crooks, Gavin E.; Minh, David D. L.; Chodera, John D.
2011-11-08T23:59:59.000Z
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.
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.
*D. J. Kelleher
2011-09-30T23:59:59.000Z
Spectral Graph Theory. *D. J. Kelleher2. 2Department of Mathematics. University of Connecticut. UConn— SIGMA Seminar — Fall 2011. D. J. Kelleher. Spectral ...
Theory of Relaxor Ferroelectrics
Guzman-Verri, Gian Giacomo
2012-01-01T23:59:59.000Z
Theory of Thermal Neutron Scattering: the Use of Neutronsdetermined from neutron scattering. [39] A symmetry analysis9, 10] Only recently neutron scattering experiments have
Constructive Quantum Field Theory
Giovanni Gallavotti
2005-10-04T23:59:59.000Z
A review of the renormalization group approach to the proof of non perturbative ultraviolet stability in scalar field theories in dimension d=2,3.
Bevir, Mark
2013-01-01T23:59:59.000Z
Trentmann, “The Modern Genealogy of the Consumer: Meanings,2007. Biebricher, T. “Genealogy and Governmentality. ”of Political Theory: The Genealogy of an American Vocation.
Kurebayashi, Shinya, 1976-
2004-01-01T23:59:59.000Z
Measurements from three classes of direct-drive implosions at the OMEGA laser system [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] were combined with Monte-Carlo simulations to investigate models for determining ...
Stanley, H. Eugene
Liquid-Liquid Phase Transition in Confined Water: A Monte Carlo Study Martin Meyer and H. Eugene Stanley* Center for Polymer Studies and Department of Physics, Boston UniVersity, Boston, Massachusetts
Majumdar, Amit
there is interest to simulate enormously large Monte Carlo particle transport problems for neutron and photon.e., the end of a time step. Besides absorption, the photons may undergo Thompson scattering. The overall
Erickson, Lori
1995-01-01T23:59:59.000Z
Monte Carlo modeling techniques using mean information fields (MIF), developed by Torsten Hagerstrand in the 1950s, were integrated with a geographic information system (GIS) to simulate lost person behavior in wilderness areas. Big Bend Ranch State...
Tutt, Teresa Elizabeth
2009-05-15T23:59:59.000Z
Monte Carlo method is an invaluable tool in the field of radiation protection, used to calculate shielding effectiveness, as well as dose for medical applications. With few exceptions, most of the objects currently simulated have been homogeneous...
A Monte-Carlo Method without Grid to Compute the Exchange Coefficient in the Double Porosity Model
Boyer, Edmond
Classification: 76S05 (65C05 76M35) Published in Monte Carlo Methods Appl.. 8:2, 129147, 2002 Archives, links Methods and Applications 8, 2 (2002) 129-147" #12;F. Campillo and A. Lejay / A Monte Carlo Method witouth consists in transforming (1) into a system: m Pm t = a-Pm - (Pm - Pf), m = Meas(m) Meas() f Pf t = a
A Positive-Weight Next-to-Leading-Order Monte Carlo for e+e- Annihilation to Hadrons
Oluseyi Latunde-Dada; Stefan Gieseke; Bryan Webber
2007-02-20T23:59:59.000Z
We apply the positive-weight Monte Carlo method of Nason for simulating QCD processes accurate to Next-To-Leading Order to the case of e+e- annihilation to hadrons. The method entails the generation of the hardest gluon emission first and then subsequently adding a `truncated' shower before the emission. We have interfaced our result to the Herwig++ shower Monte Carlo program and obtained better results than those obtained with Herwig++ at leading order with a matrix element correction.
Radiation doses in cone-beam breast computed tomography: A Monte Carlo simulation study
Yi Ying; Lai, Chao-Jen; Han Tao; Zhong Yuncheng; Shen Youtao; Liu Xinming; Ge Shuaiping; You Zhicheng; Wang Tianpeng; Shaw, Chris C. [Department of Imaging Physics, University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States)
2011-02-15T23:59:59.000Z
Purpose: In this article, we describe a method to estimate the spatial dose variation, average dose and mean glandular dose (MGD) for a real breast using Monte Carlo simulation based on cone beam breast computed tomography (CBBCT) images. We present and discuss the dose estimation results for 19 mastectomy breast specimens, 4 homogeneous breast models, 6 ellipsoidal phantoms, and 6 cylindrical phantoms. Methods: To validate the Monte Carlo method for dose estimation in CBBCT, we compared the Monte Carlo dose estimates with the thermoluminescent dosimeter measurements at various radial positions in two polycarbonate cylinders (11- and 15-cm in diameter). Cone-beam computed tomography (CBCT) images of 19 mastectomy breast specimens, obtained with a bench-top experimental scanner, were segmented and used to construct 19 structured breast models. Monte Carlo simulation of CBBCT with these models was performed and used to estimate the point doses, average doses, and mean glandular doses for unit open air exposure at the iso-center. Mass based glandularity values were computed and used to investigate their effects on the average doses as well as the mean glandular doses. Average doses for 4 homogeneous breast models were estimated and compared to those of the corresponding structured breast models to investigate the effect of tissue structures. Average doses for ellipsoidal and cylindrical digital phantoms of identical diameter and height were also estimated for various glandularity values and compared with those for the structured breast models. Results: The absorbed dose maps for structured breast models show that doses in the glandular tissue were higher than those in the nearby adipose tissue. Estimated average doses for the homogeneous breast models were almost identical to those for the structured breast models (p=1). Normalized average doses estimated for the ellipsoidal phantoms were similar to those for the structured breast models (root mean square (rms) percentage difference=1.7%; p=0.01), whereas those for the cylindrical phantoms were significantly lower (rms percentage difference=7.7%; p<0.01). Normalized MGDs were found to decrease with increasing glandularity. Conclusions: Our results indicate that it is sufficient to use homogeneous breast models derived from CBCT generated structured breast models to estimate the average dose. This investigation also shows that ellipsoidal digital phantoms of similar dimensions (diameter and height) and glandularity to actual breasts may be used to represent a real breast to estimate the average breast dose with Monte Carlo simulation. We have also successfully demonstrated the use of structured breast models to estimate the true MGDs and shown that the normalized MGDs decreased with the glandularity as previously reported by other researchers for CBBCT or mammography.
Logic and the set theory Lecture 19: The set theory
Choi, Suhyoung
Logic and the set theory Lecture 19: The set theory S. Choi Department of Mathematical Science KAIST, Daejeon, South Korea Fall semester, 2012 S. Choi (KAIST) Logic and set theory November 20, 2012 1 / 24 #12;Introduction About this lecture Axioms of the set theory S. Choi (KAIST) Logic and set theory
Instantaneous stochastic perturbation theory
Martin Lüscher
2014-12-17T23:59:59.000Z
A form of stochastic perturbation theory is described, where the representative stochastic fields are generated instantaneously rather than through a Markov process. The correctness of the procedure is established to all orders of the expansion and for a wide class of field theories that includes all common formulations of lattice QCD.
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.
The Bulk Channel in Thermal Gauge Theories
Harvey B. Meyer
2010-02-17T23:59:59.000Z
We investigate the thermal correlator of the trace of the energy-momentum tensor in the SU(3) Yang-Mills theory. Our goal is to constrain the spectral function in that channel, whose low-frequency part determines the bulk viscosity. We focus on the thermal modification of the spectral function, $\\rho(\\omega,T)-\\rho(\\omega,0)$. Using the operator-product expansion we give the high-frequency behavior of this difference in terms of thermodynamic potentials. We take into account the presence of an exact delta function located at the origin, which had been missed in previous analyses. We then combine the bulk sum rule and a Monte-Carlo evaluation of the Euclidean correlator to determine the intervals of frequency where the spectral density is enhanced or depleted by thermal effects. We find evidence that the thermal spectral density is non-zero for frequencies below the scalar glueball mass $m$ and is significantly depleted for $m\\lesssim\\omega\\lesssim 3m$.
Coding theory basics Toric codes
Little, John B.
Coding theory basics Toric codes Tools from the toric world Higher-dimensional polytopes. Little Toric Varieties in Coding Theory #12;Coding theory basics Toric codes Tools from the toric world(!) John B. Little Toric Varieties in Coding Theory #12;Coding theory basics Toric codes Tools from
Salciccioli, Michael; Yu, Weiting; Barteau, Mark A; Chen, Jingguang; Vlachos, Dion G.
2011-05-25T23:59:59.000Z
Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory (DFT) calculations to identify the differences in reaction pathways between Pt and the more active Ni/Pt bimetallic catalyst. Comparison of the computed transition states indicated three potentially feasible paths from ethylene glycol to C1 oxygenated adsorbates on Pt. While not important on Pt, the pathway to 1,2-dioxyethylene (OCH?CH?O) is favored energetically on the Ni/Pt catalyst. Temperature-programmed desorption (TPD) experiments were conducted with deuterated ethylene glycols for comparison with DFT results. These experiments confirmed that decomposition of ethylene glycol on Pt proceeds via initial O–H bond cleavage, followed by C–H and the second O–H bond cleavages, whereas on the Ni/Pt surface, both O–H bonds are cleaved initially. The results are consistent with vibrational spectra and indicate that tuning of the catalyst surface can selectively control bond breaking. Finally, the significant mechanistic differences in decomposition of polyols compared to that of monoalcohols and hydrocarbons serve to identify general trends in bond scission sequences.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yamaoka, Hitoshi; Jarrige, Ignace; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al
2015-03-01T23:59:59.000Z
The electronic structure of Ce?Pd??X? (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f? (Ce??) component with a small fraction of f¹more »(Ce³?) component. The spectral weight of f¹ component near the Fermi level Ce?Pd??Si? is stronger than that for Ce?Pd??Ge? at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce?Pd??Si? compared to Ce?Pd??Ge?.« less
Adam P. Hughes; Uwe Thiele; Andrew J. Archer
2015-01-28T23:59:59.000Z
The contribution to the free energy for a film of liquid of thickness $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$ determines whether or not the liquid wets the surface. Note that differentiating $g(h)$ gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating $g(h)$, allowing us to relate the form of $g(h)$ to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on $g(h)$ is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on $g(h)$ of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on $g(h)$ and the associated wetting behaviour of the fluid.
M-Theory and Maximally Supersymmetric Gauge Theories
Neil Lambert
2012-05-21T23:59:59.000Z
In this informal review for non-specalists we discuss the construction of maximally supersymmetric gauge theories that arise on the worldvolumes branes in String Theory and M-Theory. Particular focus is made on the relatively recent construction of M2-brane worldvolume theories. In a formal sense, the existence of these quantum field theories can be viewed as predictions of M-Theory. Their construction is therefore a reinforcement of the ideas underlying String Theory and M-Theory. We also briefly discuss the six-dimensional conformal field theory that is expected to arise on M5-branes. The construction of this theory is not only an important open problem for M-Theory but also a significant challenge to our current understanding of quantum field theory more generally.
DistillationTheory.fm 2 September 1999 Distillation Theory.
Skogestad, Sigurd
1 DistillationTheory.fm 2 September 1999 Distillation Theory. by Ivar J. Halvorsen and Sigurd, Norway #12;2 DistillationTheory.fm 2 September 1999 Table of Contents Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . 8 Material Balance on a Distillation Stage
Takuya Kanazawa; Tilo Wettig
2014-09-28T23:59:59.000Z
We generalize QCD at asymptotically large isospin chemical potential to an arbitrary even number of flavors. We also allow for small quark chemical potentials, which stress the coincident Fermi surfaces of the paired quarks and lead to a sign problem in Monte Carlo simulations. We derive the corresponding low-energy effective theory in both $p$- and $\\epsilon$-expansion and quantify the severity of the sign problem. We construct the random matrix theory describing our physical situation and show that it can be mapped to a known random matrix theory at low baryon density so that new insights can be gained without additional calculations. In particular, we explain the Silver Blaze phenomenon at high isospin density. We also introduce stressed singular values of the Dirac operator and relate them to the pionic condensate. Finally we comment on extensions of our work to two-color QCD.
Sussman, Joel L.
Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density theoretical investigation of the tetramethylammonium(TMA)-benzene and TMA-pyrrole complexes has been performed density in the 5 6 aromatic system of pyrrole is larger than that in the 6 6 system of benzene
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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), 2002; Level:5 TablesExports(Journal Article)41clothThe Bonneville Power Administration wouldDecember 2014 National SecurityDelegations,Central Park in,000
Hamilton-Jacobi Theory in k-Symplectic Field Theories
M. De LeÓn; D. MartÍn De Diego; J. C. Marrero; M. Salgado; S. Vilariño
2010-05-10T23:59:59.000Z
In this paper we extend the geometric formalism of Hamilton-Jacobi theory for Mechanics to the case of classical field theories in the k-symplectic framework.
Data Modeling and Theory Construction
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
Reverse Engineering Quantum Field Theory
Robert Oeckl
2012-10-02T23:59:59.000Z
An approach to the foundations of quantum theory is advertised that proceeds by "reverse engineering" quantum field theory. As a concrete instance of this approach, the general boundary formulation of quantum theory is outlined.
STATISTICAL MECHANICS AND FIELD THEORY
Samuel, S.A.
2010-01-01T23:59:59.000Z
York. K. Bardakci, Field Theory for Solitons, II, BerkeleyFart I Applications of Field Theory Methods to StatisticalStatistical Mechanics to Field Theory Chapter IV The Grand
Charged-Particle Thermonuclear Reaction Rates: I. Monte Carlo Method and Statistical Distributions
Richard Longland; Christian Iliadis; Art Champagne; Joe Newton; Claudio Ugalde; Alain Coc; Ryan Fitzgerald
2010-04-23T23:59:59.000Z
A method based on Monte Carlo techniques is presented for evaluating thermonuclear reaction rates. We begin by reviewing commonly applied procedures and point out that reaction rates that have been reported up to now in the literature have no rigorous statistical meaning. Subsequently, we associate each nuclear physics quantity entering in the calculation of reaction rates with a specific probability density function, including Gaussian, lognormal and chi-squared distributions. Based on these probability density functions the total reaction rate is randomly sampled many times until the required statistical precision is achieved. This procedure results in a median (Monte Carlo) rate which agrees under certain conditions with the commonly reported recommended "classical" rate. In addition, we present at each temperature a low rate and a high rate, corresponding to the 0.16 and 0.84 quantiles of the cumulative reaction rate distribution. These quantities are in general different from the statistically meaningless "minimum" (or "lower limit") and "maximum" (or "upper limit") reaction rates which are commonly reported. Furthermore, we approximate the output reaction rate probability density function by a lognormal distribution and present, at each temperature, the lognormal parameters miu and sigma. The values of these quantities will be crucial for future Monte Carlo nucleosynthesis studies. Our new reaction rates, appropriate for bare nuclei in the laboratory, are tabulated in the second paper of this series (Paper II). The nuclear physics input used to derive our reaction rates is presented in the third paper of this series (Paper III). In the fourth paper of this series (Paper IV) we compare our new reaction rates to previous results.
Doebling, S.W.; Farrar, C.R. [Los Alamos National Lab., NM (United States); Cornwell, P.J. [Rose Hulman Inst. of Tech., Terre Haute, IN (United States)
1998-02-01T23:59:59.000Z
This paper presents a comparison of two techniques used to estimate the statistical confidence intervals on modal parameters identified from measured vibration data. The first technique is Monte Carlo simulation, which involves the repeated simulation of random data sets based on the statistics of the measured data and an assumed distribution of the variability in the measured data. A standard modal identification procedure is repeatedly applied to the randomly perturbed data sets to form a statistical distribution on the identified modal parameters. The second technique is the Bootstrap approach, where individual Frequency Response Function (FRF) measurements are randomly selected with replacement to form an ensemble average. This procedure, in effect, randomly weights the various FRF measurements. These weighted averages of the FRFs are then put through the modal identification procedure. The modal parameters identified from each randomly weighted data set are then used to define a statistical distribution for these parameters. The basic difference in the two techniques is that the Monte Carlo technique requires the assumption on the form of the distribution of the variability in the measured data, while the bootstrap technique does not. Also, the Monte Carlo technique can only estimate random errors, while the bootstrap statistics represent both random and bias (systematic) variability such as that arising from changing environmental conditions. However, the bootstrap technique requires that every frequency response function be saved for each average during the data acquisition process. Neither method can account for bias introduced during the estimation of the FRFs. This study has been motivated by a program to develop vibration-based damage identification procedures.
Monte-Carlo Simulation of Exclusive Channels in e+e- Annihilation at Low Energy
D. Anipko; S. Eidelman; A. Pak
2003-12-25T23:59:59.000Z
Software package for Monte-Carlo simulation of e+e- exclusive annihilation channels written in the C++ language for Linux/Solaris platforms has been developed. It incorporates matrix elements for several mechanisms of multipion production in a model of consequent two and three-body resonance decays. Possible charge states of intermediate and final particles are accounted automatically under the assumption of isospin conservation. Interference effects can be taken into acccount. Package structure allows adding new matrix elements written in a gauge-invariant form.
A Hybrid (Monte-Carlo/Deterministic) Approach for Multi-Dimensional Radiation Transport
Guillaume Bal; Anthony Davis; Ian Langmore
2011-05-07T23:59:59.000Z
A novel hybrid Monte Carlo transport scheme is demonstrated in a scene with solar illumination, scattering and absorbing 2D atmosphere, a textured reflecting mountain, and a small detector located in the sky (mounted on a satellite or a airplane). It uses a deterministic approximation of an adjoint transport solution to reduce variance, computed quickly by ignoring atmospheric interactions. This allows significant variance and computational cost reductions when the atmospheric scattering and absorption coefficient are small. When combined with an atmospheric photon-redirection scheme, significant variance reduction (equivalently acceleration) is achieved in the presence of atmospheric interactions.
A Hybrid (Monte-Carlo/Deterministic) Approach for Multi-Dimensional Radiation Transport
Bal, Guillaume; Langmore, Ian
2011-01-01T23:59:59.000Z
A novel hybrid Monte Carlo transport scheme is demonstrated in a scene with solar illumination, scattering and absorbing 2D atmosphere, a textured reflecting mountain, and a small detector located in the sky (mounted on a satellite or a airplane). It uses a deterministic approximation of an adjoint transport solution to reduce variance, computed quickly by ignoring atmospheric interactions. This allows significant variance and computational cost reductions when the atmospheric scattering and absorption coefficient are small. When combined with an atmospheric photon-redirection scheme, significant variance reduction (equivalently acceleration) is achieved in the presence of atmospheric interactions.
Thermonuclear reaction rate of $^{18}$Ne($?$,$p$)$^{21}$Na from Monte-Carlo calculations
P. Mohr; R. Longland; C. Iliadis
2014-12-14T23:59:59.000Z
The $^{18}$Ne($\\alpha$,$p$)$^{21}$Na reaction impacts the break-out from the hot CNO-cycles to the $rp$-process in type I X-ray bursts. We present a revised thermonuclear reaction rate, which is based on the latest experimental data. The new rate is derived from Monte-Carlo calculations, taking into account the uncertainties of all nuclear physics input quantities. In addition, we present the reaction rate uncertainty and probability density versus temperature. Our results are also consistent with estimates obtained using different indirect approaches.
Thermonuclear reaction rate of $^{18}$Ne($\\alpha$,$p$)$^{21}$Na from Monte-Carlo calculations
Mohr, P; Iliadis, C
2014-01-01T23:59:59.000Z
The $^{18}$Ne($\\alpha$,$p$)$^{21}$Na reaction impacts the break-out from the hot CNO-cycles to the $rp$-process in type I X-ray bursts. We present a revised thermonuclear reaction rate, which is based on the latest experimental data. The new rate is derived from Monte-Carlo calculations, taking into account the uncertainties of all nuclear physics input quantities. In addition, we present the reaction rate uncertainty and probability density versus temperature. Our results are also consistent with estimates obtained using different indirect approaches.
A Monte Carlo study of the distribution of parameter estimators in a dual exponential decay model
Garcia, Raul
1969-01-01T23:59:59.000Z
of an estimate of the reliability of the parameter estimates calculated. In 1965, Bell and Garcia [2] developed a computer program which permits a solution of the parameters without the time-consuming effort of manual calcu- lations. The same year, Rossing [3...A MONTE CARLO STUDY OF THE DISTRIBUTION OF PARAMETER ESTIMATORS IN A DUAL EXPONENTIAL DECAY MODEL A Thesis by SAUL GARCIA Submitted to the Graduate College of Texas A&M University in partial fulfillment of the requirements for the degree...
Monte Carlo calculations of the physical properties of RDX, {beta}-HMX, and TATB
Sewell, T.D.
1997-09-01T23:59:59.000Z
Atomistic Monte Carlo simulations in the NpT ensemble are used to calculate the physical properties of crystalline RDX, {beta}-HMX, and TATB. Among the issues being considered are the effects of various treatments of the intermolecular potential, inclusion of intramolecular flexibility, and simulation size dependence of the results. Calculations of the density, lattice energy, and lattice parameters are made over a wide range of pressures; thereby allowing for predictions of the bulk and linear coefficients of isothermal expansion of the crystals. Comparison with experiment is made where possible.
S. Frixione; E. Laenen; P. Motylinski; B. R. Webber
2007-02-20T23:59:59.000Z
We explain how angular correlations in leptonic decays of vector bosons and top quarks can be included in Monte Carlo parton showers, in particular those matched to NLO QCD computations. We consider the production of $n$ pairs of leptons, originating from the decays of $n$ electroweak vector bosons or of $n$ top quarks, in the narrow-width approximation. In the latter case, the information on the $n$ $b$ quarks emerging from the decays is also retained. We give results of implementing this procedure in MC@NLO
Perera, Meewanage Dilina N [ORNL; Li, Ying Wai [ORNL; Eisenbach, Markus [ORNL; Vogel, Thomas [Los Alamos National Laboratory (LANL); Landau, David P [University of Georgia, Athens, GA
2015-01-01T23:59:59.000Z
We describe the study of thermodynamics of materials using replica-exchange Wang Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang Landau Monte Carlo method. To evaluate the performance and scalability of the method, we investigate the magnetic phase transition in body-centered cubic (bcc) iron using the classical Heisenberg model parameterized with first principles calculations. We demonstrate that our framework leads to a significant speedup without compromising the accuracy and precision and facilitates the study of much larger systems than is possible with its serial counterpart.
Monte Carlo Generators for Studies of the 3D Structure of the Nucleon
Avagyan, Harut A. [JLAB
2015-01-01T23:59:59.000Z
Extraction of transverse momentum and space distributions of partons from measurements of spin and azimuthal asymmetries requires development of a self consistent analysis framework, accounting for evolution effects, and allowing control of systematic uncertainties due to variations of input parameters and models. Development of realistic Monte-Carlo generators, accounting for TMD evolution effects, spin-orbit and quark-gluon correlations will be crucial for future studies of quark-gluon dynamics in general and 3D structure of the nucleon in particular.
Monte-Carlo study of the phase transition in the AA-stacked bilayer graphene
A. A. Nikolaev; M. V. Ulybyshev
2014-12-04T23:59:59.000Z
Tight-binding model of the AA-stacked bilayer graphene with screened electron-electron interactions has been studied using the Hybrid Monte Carlo simulations on the original double-layer hexagonal lattice. Instantaneous screened Coulomb potential is taken into account using Hubbard-Stratonovich transformation. G-type antiferromagnetic ordering has been studied and the phase transition with spontaneous generation of the mass gap has been observed. Dependence of the antiferromagnetic condensate on the on-site electron-electron interaction is examined.
Temperature-extrapolation method for Implicit Monte Carlo - Radiation hydrodynamics calculations
McClarren, R. G. [Department of Nuclear Engineering, Texas A and M University, 3133 TAMU, College Station, TX 77802 (United States); Urbatsch, T. J. [XTD-5: Air Force Systems, Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, NM 77845 (United States)
2013-07-01T23:59:59.000Z
We present a method for implementing temperature extrapolation in Implicit Monte Carlo solutions to radiation hydrodynamics problems. The method is based on a BDF-2 type integration to estimate a change in material temperature over a time step. We present results for radiation only problems in an infinite medium and for a 2-D Cartesian hohlraum problem. Additionally, radiation hydrodynamics simulations are presented for an RZ hohlraum problem and a related 3D problem. Our results indicate that improvements in noise and general behavior are possible. We present considerations for future investigations and implementations. (authors)
The Imprints of IMBHs on the Structure of Globular Clusters: Monte-Carlo Simulations
Stefan Umbreit; John M. Fregeau; Frederic A. Rasio
2008-03-06T23:59:59.000Z
We present the first results of a series of Monte-Carlo simulations investigating the imprint of a central black hole on the core structure of a globular cluster. We investigate the three-dimensional and the projected density profile of the inner regions of idealized as well as more realistic globular cluster models, taking into account a stellar mass spectrum, stellar evolution and allowing for a larger, more realistic, number of stars than was previously possible with direct N-body methods. We compare our results to other N-body simulations published previously in the literature.
Alan M. Watson; William J. Henney
2001-08-30T23:59:59.000Z
We describe an efficient Monte Carlo algorithm for a restricted class of scattering problems in radiation transfer. This class includes many astrophysically interesting problems, including the scattering of ultraviolet and visible light by grains. The algorithm correctly accounts for multiply-scattered light. We describe the algorithm, present a number of important optimizations, and explicity show how the algorithm can be used to estimate quantities such as the emergent and mean intensity. We present two test cases, examine the importance of the optimizations, and show that this algorithm can be usefully applied to optically-thin problems, a regime sometimes considered limited to explicit single-scattering plus attenuation approximations.
Four-Quark Binding Energies from SU(2) Lattice Monte Carlo
A. M. Green; C. Michael; M. E. Sainio
1994-04-11T23:59:59.000Z
Energies of four-quark systems have been extracted in a static quenched SU(2) lattice Monte Carlo calculation for six different geometries, both planar and non-planar, with $\\beta=2.4$ and lattice size $16^3\\times 32$. In all cases, it is found that the binding energy is greatly enhanced when the four quarks can be partitioned in two ways with comparable energies. Also it is shown that the energies of the four-quark states cannot be understood simply in terms of two-quark potentials.
A new approach to hot particle dosimetry using a Monte Carlo transport code
Busche, Donna Marie
1989-01-01T23:59:59.000Z
Ci-hrs. This value assumes a threshold dose of 2000 rads to an area of 0. 1 cm&, at a depth of 100 ltm (NCRP 1988). The purpose of this research was evaluate the current methods used in industry to assess the doses from hot particles. A Monte Carlo electron... radioactivity being released from the site. Frisking, portal monitors, and step off pads are important HP areas and should involve overview and supervision. IDENTMCATION To properly assess the dose from these hot particles, the source strength, type...
Grassmannian and string theory
Albert Schwarz
1996-12-02T23:59:59.000Z
Infinite-dimensional Grassmannian manifold contains moduli spaces of Riemann surfaces of all genera. This well known fact leads to a conjecture that non-perturbative string theory can be formulated in terms of Grassmannian. We present new facts supporting this hypothesis. In particular, it is shown that Grassmannians can be considered as generalized moduli spaces; this statement permits us to define corresponding "string amplitudes" (at least formally). One can conjecture, that it is possible to explain the relation between non-perturbative and perturbative string theory by means of localization theorems for equivariant cohomology; this conjecture is based on the characterization of moduli spaces, relevant to string theory, as sets consisting of points with large stabilizers in certain groups acting on Grassmannian. We describe an involution on the Grassmannian that could be related to S-duality in string theory.
Abstracting over Semantic Theories
Holt, Alexander G B
The topic of this thesis is abstraction over theories of formal semantics for natural language.It is motivated by the belief that a metatheoretical perspective can contribute both to a better theoretical understanding of ...
Hull, Chris
The zero modes of closed strings on a torus — the torus coordinates plus dual coordinates conjugate to winding number — parameterize a doubled torus. In closed string field theory, the string field depends on all zero-modes ...
viii Contents. Three Field Theory. 87—89. 90—95. 96—97. 98—107. 108—114. 115—121. De?nition and examples of ?eld structure 67. Vector spaces, bases ...
Gold, Natalie; Sugden, Robert
2007-01-01T23:59:59.000Z
In decision theory, it is almost universally presupposed that agency is invested in individuals: each person acts on her own preferences and beliefs. A person’s preferences may take account of the effects of her actions on ...
Nonsymmetric Gravitational Theory
J. W. Moffat
1994-11-10T23:59:59.000Z
A new version of nonsymmetric gravitational theory is presented. The field equations are expanded about the Minkowski metric, giving in lowest order the linear Einstein field equations and massive Proca field equations for the antisymmetric field $g_{[\\mu\
ALS Evidence Confirms Combustion Theory
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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...
Preemption Games: Theory and Experiment*
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
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.
Geometric control theory, closing lemma, and weak KAM theory
Rifford, Ludovic
Geometric control theory, closing lemma, and weak KAM theory Ludovic Rifford UniversitÂ´e de Nice - Sophia Antipolis Ludovic Rifford Weak KAM Theory in Italy #12;Outline Lecture 1: Geometric control) Lecture 4: Closing Aubry sets Ludovic Rifford Weak KAM Theory in Italy #12;Lecture 1 Geometric control
Statistical mechanical theory for steady state systems. VII. Nonlinear theory
Attard, Phil
Statistical mechanical theory for steady state systems. VII. Nonlinear theory Phil Attard School May 2007; published online 2 July 2007 The second entropy theory for nonequilibrium thermodynamics explicitly as a type of the Green-Kubo equilibrium time correlation function. The theory is illustrated
Theory Interpretation in Simple Type Theory William M. Farmer
Farmer, William M.
Theory Interpretation in Simple Type Theory William M. Farmer The MITRE Corporation 202 Burlington Road Bedford, MA 01730-1420, USA farmer@mitre.org 26 October 1994 Abstract. Theory interpretation is a logical technique for relating one axiomatic theory to another with important applications in mathematics
Disposal: Science and Theory Disposal: Science and Theory
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
Disposal: Science and Theory Disposal: Science and Theory
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
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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
Disposal: Science and Theory Disposal: Science and Theory
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
Disposal: Science and Theory Disposal: Science and Theory
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