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29th workshop on recent developments in computer simulation studies in condensed matter physics

Journal of physics: Conference Series 2016年第1期750卷

thirty years ago, because of the dramatic increase in the power and utility of computer simulations, the University of Georgia formed the first institutional unit devoted to the application of simulations in research and teaching: the Center for simulational physics. then, as the international simulations community expanded further, we sensed the need for a meeting place for both experienced simulators and newcomers to discuss inventive algorithms and recent results in an environment that promoted lively discussion. As a consequence, the Center for simulational physics established an annual workshop series on recent developments in computer simulation studies in condensed matter physics. this year's highly interactive workshop was the 29th in the series marking our efforts to promote high quality research in simulational physics. the continued interest shown by the scientific community amply demonstrates the useful purpose that these meetings have served. the latest workshop was held at the University of Georgia from February 22-26, 2016. It served to mark the 30th Anniversary of the founding of the Center for simulational physics. In addition, during this workshop we celebrated the 60th birthday of our esteemed colleague Prof. H.-Bernd Schuttler. Bernd has not only contributed to the understanding of strongly correlated electron system, but has made seminal contributions to systems biology through the introduction of modern methods of computational physics. these Proceedings provide a 'status report' on a number of important topics. this on-line 'volume' is published with the goal of timely dissemination of the material to a wider audience. this program was supported in part by the President's Venture Fund through the generous gifts of the University of Georgia Partners and other donors. We also wish to offer thanks to the Office of the Vice-President for Research, the Franklin College of Arts and Sciences, and the IBM Corporation for partial support of this year's

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30th workshop on recent developments in computer simulation studies in condensed matter physics

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Journal of physics: Conference Series 2017年第1期921卷

Preface thirty one years ago, because of the dramatic increase in the power and utility of computer simulations, the University of Georgia formed the first institutional unit devoted to the application of simulations in research and teaching: the Center for simulational physics. then, as the international simulations community expanded further, we sensed the need for a meeting place for both experienced simulators and newcomers to discuss inventive algorithms and recent results in an environment that promoted lively discussion. As a consequence, the Center for simulational physics established an annual workshop series on recent developments in computer simulation studies in condensed matter physics. this year's highly interactive workshop was the 30th in the series marking our efforts to promote high quality research in simulational physics. the continued interest shown by the scientific community amply demonstrates the useful purpose that these meetings have served. the latest workshop was held at the University of Georgia from February 20-24, 2017 and served to mark three decades of successful and highly interactive workshops. these Proceedings provide a 'status report' on a number of important topics. this on-line 'volume' is published with the goal of timely dissemination of the material to a wider audience. these Proceedings contain both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. the day prior to the workshop we co-hosted, together with Riken, Japan, a Tutorial on the simulations management tool OACIS, and the Proceedings begins with an overview of the tutorial material. the workshop topics, as usual, ranged from hard and soft condensed matter to biologically inspired problems and purely methodological advances. While familiar topics like phase transitions were still on display, the trends in biophysics, dynamical behavior and complex systems demonstrated the continuing progression in the foc

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Magnitude of the Wang-Landau error 29

Magnitude of the Wang-Landau error

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29th workshop on recent developments in computer simulation studies in condensed matter physics

作者： Brown, Gregory Rikvold, P. A. Odbadrakh, Kh Nicholson, D. M. Florida State Univ Dept Phys Tallahassee FL 32306 USA Univ Tennessee Joint Inst Computat Sci ORNL Oak Ridge TN 37831 USA Univ North Carolina Asheville Dept Phys Asheville NC 28804 USA

the Wang-Landau algorithm is an entropic sampling method that incoroporates an update factor ln f(i), which introduces a self-avoidance tendency into the random walk. Continued sampling at constant ln f(i) leads to a steady state estimate of the density of states ln g(i) (E). We find numerically that the difference between ln g(i) (E) and the true density of states ln g (E) is proportional to the update factor.

关键词： condensed matter physics

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simulation and visualization of crystal shapes and interfaces 29

Simulation and visualization of crystal shapes and interface...

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29th workshop on recent developments in computer simulation studies in condensed matter physics

作者： Adler, Joan Saltoun, Lilach Polturak, Emil Technion Israel Inst Technol Phys Dept Haifa Israel Hebrew Univ Jerusalem Jerusalem Israel

Nature often arranges atoms in the shape of perfect crystals, but sometimes she creates defects and multiple domains. the optimal crystal shape at zero kelvin can be found via the Wulff construction, which can be only be carried out analytically for those trivial cases where next nearest neighbour interactions can be neglected. For our system of interest - videlicit the HCP non-Bravais case, numerical simulation is needed. this system is of relevance because we are modeling helium crystals. We have modeled two adjacent crystallites with different orientations in contact creating twist or tilt grain boundaries, and calculated the surface energy of the interface. Experience gained from several aspects of this project have a wider applications, including the condensed matter simulation application to sample construction for multi-domain crystals, and a visualization one for representation in the presence of grain boundaries. the optimization of sample shapes into their groundstates is also related to wavefront optimization in multimirror telescopes.

关键词： Visualization

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computer simulation studies in condensed matter physics: An Introduction 19th

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

作者： Landau, D. P. Lewis, S. P. Schuttler, H.-B. Univ Georgia Ctr Simulat Phys Athens GA 30602 USA

ISBN: (纸本)9783540856245

this year’s workshop includes contributions which deal with several different aspects of the rapidly developing area of computer simulations in condensed matter physics. the invited talks are reported in rather long papers which have some pedagogical content, and at the end of these proceedings we present a few shorter, contributed papers which present very recent research results. © Springer-Verlag Berlin Heidelberg 2007.

关键词： condensed matter physics

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Application of artificial neural networks to identify equilibration in computer simulations 30

Application of artificial neural networks to identify equili...

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30th workshop on recent developments in computer simulation studies in condensed matter physics

作者： Leibowitz, Mitchell H. Miller, Evan D. Henry, Michael M. Jankowski, Eric Boise State Univ Micron Sch Mat Sci & Engn 1910 Univ Dr Boise ID 83725 USA

Determining which microstates generated by a thermodynamic simulation are representative of the ensemble for which sampling is desired is a ubiquitous, underspecified problem. Artificial neural networks are one type of machine learning algorithm that can provide a reproducible way to apply pattern recognition heuristics to underspecified problems. Here we use the open-source TensorFlow machine learning library and apply it to the problem of identifying which hypothetical observation sequences from a computer simulation are "equilibrated" and which are not. We generate training populations and test populations of observation sequences with embedded linear and exponential correlations. We train a twoneuron artificial network to distinguish the correlated and uncorrelated sequences. We find that this simple network is good enough for > 98% accuracy in identifying exponentially-decaying energy trajectories from molecular simulations.

关键词： Neural networks

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Solvent-Free Lipid-Bilayer simulations: From physics to Biology 19th

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

作者： Deserno, M. Max Planck Inst Polymer Res D-55128 Mainz Germany

ISBN: (纸本)9783540856245

Coarse-grained solvent-free simulation models enabling the study of self-assembling fluid lipid bilayers have been the goal of much recent modeling efforts, since their realization appeared to be quite intricate. this contribution reviews some of the challenges faced along the way, presents a surprisingly simple solution, and illustrates its capacity by means of three examples of biological interest.

关键词： Lipid bilayers

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Event-by-event simulation of EPR-Bohm Experiments 19th

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

作者： De Raedt, K. Keimpema, K. De Raedt, H. Michielsen, K. Miyashita, S. Univ Groningen Dept Comp Sci Blauwborgje 3 NL-9747 AC Groningen Netherlands Univ Groningen Ctr Mat Sci NL-9700 AB Groningen Netherlands Toko Univ Dept Phys Tokyo 61363 Japan

We present a computer simulation model that is strictly causal and local in Einstein's sense, does not rely on concepts of quantum theory but. can nevertheless reproduce the results of quantum theory for the singl... 详细信息

ISBN: (纸本)9783540856245

关键词： Quantum theory

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Accelerated Molecular-Dynamics simulation of thin Film Growth 19th

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

作者： Fichthorn, K. A. Miron, R. A. Penn State Univ University Pk PA 16802 USA

ISBN: (纸本)9783540856245

Rare-event simulations can be limited by the wide range of time scales they must often probe. Using accelerated molecular dynamics in the framework of hyperdynamics, we overcome this limitation by identifying and consolidating groups of shallow minima into coarse states [1]. the method ensures a correct, equilibrium sampling of the fast processes while enabling the simulation to be run on the time scale of the slow events. We demonstrate the method in accelerated molecular-dynamics simulations of the diffusion of Co clusters on Cu(001) [2].

关键词： Molecular dynamics

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Journal of physics: Conference Series

Journal of Physics: Conference Series

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29th workshop on recent developments in computer simulation studies in condensed matter physics, CSP 2016

the proceedings contain 22 papers. the topics discussed include: flat-histogram methods in quantum Monte Carlo simulations: application to the t-j model;manifest and subtle cyclic behavior in nonequilibrium steady states;thermodynamics and phase coexistence in nonequilibrium steady states;an answer checking method for quantum annealers;stable knots in the phase diagram of semiexible polymers: a topological order parameter?;determination of shape-reactivity relationships in Al-nanoclusters;a mean-field analysis of the simple model of evolving open systems;comparing atomistic and coarse{grained simulations of P3HT;and simulation and visualization of crystal shapes and interfaces.

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