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检索条件"任意字段=Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics"

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GPU molecular dynamics: Algorithms and performance 33

GPU molecular dynamics: Algorithms and performance

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33rd Annual CSP workshop on recent developments in computer simulation studies in condensed matter physics, CSP 2020

作者： Rapaport, D.C. Department of Physics Bar-Ilan University Ramat-Gan52900 Israel

A previous study of MD algorithms designed for GPU use is extended to cover more recent developments in GPU architecture. Algorithm modifications are described, togther with extensions to more complex systems. New measurements include the effects of increased parallelism on GPU performance, as well as comparisons with multiple-core CPUs using multitasking based on CPU threads and message passing. The results show that the GPU retains a significant performance advantage. © Published under licence by IOP Publishing Ltd.

关键词： Graphics processing unit

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computer simulations studies in condensed matter physics XXI - Proceedings of the 21st workshop

Computer Simulations Studies in Condensed Matter Physics XXI...

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21st Annual workshop on recent developments in computer simulation studies in condensed matter physics

The proceedings contain 17 papers. The topics discussed include: simulations of glass-forming network fluids: classical molecular dynamics versus car-parrinello molecular dynamics;hierarchical networks of regular degree;thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite;event-by-event simulation of wheeler's delayed-choice experiment;new insights from one-dimensional spin glasses;specific ion effects and the phase diagram of lysozyme;umbrella sampling study of crystal nucleation in aqueous solutions of globular proteins;coarse-grained simulations of biological polymers and related processes;static friction, differential algebraic systems and numerical stability;effects of stochastic population fluctuations in two models of biological macroevolution;and uniaxially anisotropic antiferromagnets in a field along the easy axis.

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computer simulation studies in condensed-matter physics XV 1

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丛书名： Springer Proceedings in physics

1000年

作者： David P. Landau Steven P. Lewis Heinz-Bernd Schüttler

ISBN: (数字)9783642555220

ISBN: (纸本)9783540000877;9783642624230

Over fifteen years ago, because of the tremendous increase in the power and utility of computer simulations, The University of Georgia formed the first institutional unit devoted to the use of simulations in research and teach ing: The Center for simulational physics. As the international simulations community expanded further, we sensed a need for a meeting place for both experienced simulators and neophytes to discuss new techniques and recent results in an environment which promoted lively discussion. As a consequence, the Center for simulational physics established an annual workshop on Re cent developments in computer simulation studies in condensed matter physics. This year's workshop was the fifteenth in this series, and the con tinued interest shown by the scientific community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, March 11-15, 2002, and these proceedings provide a "status report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to offer a special thanks to IBM Corporation and to the National Science Foundation for partial support of this year's workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual devel opments. Athens, GA, USA D. P.

关键词： condensed matter physics simulation and Modeling Theoretical, Mathematical and Computational physics

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Proceedings of the 24th workshop on computer simulation studies in condensed matter physics, CSP 2011

Proceedings of the 24th Workshop on Computer Simulation Stud...

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24th Annual workshop on recent developments in computer simulation studies in condensed matter physics, CSP 2011

The proceedings contain 19 papers. The topics discussed include: display of probability densities for data from a continuous distribution;Lanczos-based low-rank correction method for solving the Dyson equation in inhomogenous dynamical mean-field theory;a GPU approach to parallel replica-exchange polymer simulations;real-time quantum dynamics of a single spin 1/2 coupled to a spin bath;watersheds and explosive percolation;new development of Monte Carlo techniques for studying bottle-brush polymers;worms exploring geometrical features of phase transitions;transition matrices and time travel;statistical analysis for quantum adiabatic computations: quantum Monte Carlo annealing;how the maximum step size in Monte Carlo simulations should be adjusted;and accurate modeling approach for the structural comparison between monolayer polymer tubes and single-walled nanotubes.

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computer simulation studies of Polymer Adsorption and Aggregation - From Flexible to Stiff 28th

Computer Simulation Studies of Polymer Adsorption and Aggreg...

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workshop on computer simulation studies in condensed matter physics (CSP)

作者： Janke, Wolfhard Univ Leipzig Inst Theoret Phys Postfach 100 920 D-04009 Leipzig Germany

This mini-review gives a brief overview of our recent Monte Carlo computer simulations of polymer adsorption and aggregation based on coarse-grained continuum models of theta polymers focusing on excluded volume, short-range attraction and bending stiffness. The simulations are performed in generalized ensembles (multicanonical and parallel tempering) and analyzed with canonical and microcanonical methods. For flexible polymers, besides plane adsorbing surfaces also the curved inner wall of a spherical cage has been considered. For semiflexible polymers, the dependence on bending stiffness is quite intricate and was recently found to lead to phases with stable knots of unique characteristics. For the special case of P3HT chains interacting with a gold surface, we have employed a chemically realistic coarse-grained model and compared the simulation results with scanning tunneling microscopy (STM) experiments under ultra-high vacuum conditions. The paper concludes with recent results on the aggregation process of semiflexible polymers. Our data shows that the bending stiffness plays a key role as to whether the polymer system forms amorphous aggregates or twisted bundle-like motifs. (C) 2015 The Authors. Published by Elsevier B.V.

关键词： polymer adsorption and aggregation semiflexible polymers Monte Carlo simulations multicanonical ensemble parallel tempering

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computer simulation studies in condensed matter physics XX, CSP-2007 - Proceedings of the 20th workshop

Computer Simulation Studies in Condensed Matter Physics XX, ...

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20th Annual workshop on recent developments in computer simulation studies in condensed matter physics, CSP-2007

The proceedings contain 18 papers. The topics discussed include: visualization of nanodiamond formation in molten carbon under pressure;logarithmic corrections and universal amplitude ratios in the 4-state potts model;Wang-Landau multibondic cluster approach to simulations of second-order transitions;unbiased Monte Carlo simulations of realistic models: colossal magnetoresistive manganites;universality of the evaporation/condensation transition;long range dipolar field calculation using hybrid parallelism;protein folding, aggregation and unfolding in Monte Carlo simulations;phase transition from poor to diverse ecosystems;out-of-equilibrium behavior of coarsening ferromagnets;the role of defects in supersolid helium-4;modes of granular segregation in a revolving drum;are genetically robust regulatory networks dynamically different from random ones?;and structures and thermodynamics of particle systems with long- and middle-range interactions.

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Ensemble Optimization Techniques for the simulation of Slowly Equilibrating Systems 19th

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19th workshop on recent developments in computer simulation studies in condensed matter physics

作者： Trebst, S. Huse, D. A. Gull, E. Katzgraber, H. G. Hansmann, U. H. E. Troyer, M. Univ Calif Santa Barbara Microsoft Res & Kavli Inst Theoret Phys Santa Barbara CA 93106 USA Princeton Univ Dept Phys Princeton NJ 08544 USA ETH CH-8093 Zurich Switzerland Michigan Technol Univ Houghton MI 49931 USA Forschungszentrum Julich John von Neumann Inst Comp D-52425 Julich Germany

ISBN: (纸本)9783540856245

Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the equilibrium behavior of such systems. Special focus will be given to a recently developed adaptive Monte Carlo technique that is capable to explore and overcome. the entropic barriers which cause the slow-clown. We discuss this technique in the context of broad-histogram Monte Carlo algorithms as well as its application to replica-exchange methods such as parallel tempering. We briefly discuss a number of examples including low-temperature states of magnetic systems with competing interactions and dense liquids.

关键词： Monte Carlo methods

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computer simulation of Models for Confined Two-Dimensional Colloidal Crystals: Evidence for the Lack of Positional Long Range Order 19th

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19th workshop on recent developments in computer simulation studies in condensed matter physics

作者： Ricci, A. Nielaba, P. Sengupta, S. Binder, K. Johannes Gutenberg Univ Mainz Inst Phys D-55099 Mainz Germany Univ Konstanz Dept Phys Constance Germany SN Bose Natl Ctr Basic Sci Kolkata W Bengal India

ISBN: (纸本)9783540856245

Point particles interacting with inverse power-law potentials call describe colloidal particles at the air-water interface, a model system for the experimental study of melting in two dimensional (2d). Monte Carlo simulations are used to investigate the effect of confinement. on such a system in the crystalline state. It is shown that the state of the system (a strip of width D) depends very sensitively on the precise boundary conditions at the two parallel "walls" providing the confinement. in the y-direction parallel to these walls, orientational order is locally always enhanced but. positional long range. order is destroyed, if the wall is just a smooth repulsive boundary with no corrugation in the y-direction. Then the mean-square displacement of two particles n. lattice parameters apart in y-direction cross over from the logarithmic increase (characteristic for 2d) to a linear increase (characteristic for 1d). However, using a, suitable corrugated boundary stabilizes the positional long range order, illustrating the fact systems which may exhibit long range order are sensitive to boundary conditions at their surfaces even if these boundaries are far apart.

关键词： Boundary conditions

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computer simulation studies in condensed-matter physics V: Proceedings of the Fifth workshop Athens, GA, USA, February 17-21, 1992

引用

2012年

作者： David P Landau K K Mon Heinz Bernd Schttler

ISBN: (纸本)9783642780851

This proceedings volume provides a broad overview of recent developments in computer simulation studies of condensed-matter systems. It presents new physical results, simulation techniques and new ways of interpreting simulational data. The contributions are collected in four parts. The first part contains invited contributors dealing with simulational studies of classical systems including an introduction to new techniques and special-purpose computers. The second part is devoted to contributions on quantum systems with newest results on strongly correlated electron and quantum spin models. The third part provides a description of a newly developed software shell designed for parallel processing of programs. Contributed papers comprise the fourth part.

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Hands-on with OWL: The Oak-Ridge Wang-Landau Monte Carlo software suite 32

Hands-on with OWL: The Oak-Ridge Wang-Landau Monte Carlo sof...

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32nd Annual CSP workshop on recent developments in computer simulation studies in condensed matter physics, CSP 2019

作者： Li, Ying Wai Pitike, Krishna Chaitanya Eisenbach, Markus Cooper, Valentino R. National Center for Computational Sciences Oak Ridge National Laboratory Oak RidgeTN37831 United States Computer Computational and Statistical Sciences Division Los Alamos National Laboratory Los AlamosNM87544 United States Condensed Matter Theory Group Oak Ridge National Laboratory Oak RidgeTN37831 United States

The Oak-Ridge Wang-Landau (OWL) package is an open-source scientific software specialized for large-scale, Monte Carlo simulations for the study of materials properties at finite temperature. In this paper, we discuss the main features and capabilities of OWL, followed by detailed descriptions of building and running the code. The readers will be guided through the usage and functionality of the code with a few hands-on examples. This paper is based on a tutorial on OWL given at the 32nd Center for simulational physics workshop on recent developments in computer simulation studies in condensed matter physics. © 2021 Institute of physics Publishing. All rights reserved.

关键词： Monte Carlo methods

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