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检索条件"任意字段=30th Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics"

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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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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 A "rosetta stone" for AViz 27th

27th annual CSP workshops on "recent developments in compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Adler, Joan Glanz, Hila Izrael, Nadir Physics Department Technion -IIT Haifa32000 Israel

the Computational physics group at the Technion has developed a visualization code, AViz, for atomistic visualization. AViz can visualize atoms, vector spins, quadrupoles, electronic densities, polymers and more. the required input of data files in the standard .xyz format can be prepared from a wide range of private and public domain simulation codes;and in the event that these are not the natural output of the code, conversion can be made. In order to extend its use, especially for industrial simulations, it is highly desirable to simplify the translation from simulation output to visualization input. We describe some steps towards the goal of providing a "Rosetta Stone" for such translation that can lead to better understanding. A recent simulation of liquid crystals is used as an example. © 2014 the Authors. Published by Elsevier B.V.

关键词： condensed matter physics

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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 absolute free energies for biomolecules in implicit or explicit solvent 27th

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Berryman, Joshua T. Schilling, Tanja Facultae des Sciences Universitae du Luxembourg De La Technologie et de la Communication 162a Avenue de la Faïencerie LuxembourgL-1511 Luxembourg

Methods for absolute free energy calculation by alchemical transformation of a quantitative model to an analytically tractable one are discussed. these absolute free energy methods are placed in the context of other methods, and an attempt is made to describe the best practice for such calculations given the current state of the art. Calculations of the equilibria between the four free energy basins of the dialanine molecule and the two right- And left-twisted basins of DNA are discussed as examples. ©2014 the Authors. Published by Elsevier B.V.

关键词： condensed matter physics

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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 wang-landau and stochastic approximation monte carlo for semi-flexible polymer chains 27th

27th annual CSP workshops on "recent developments in compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Werlich, B. Taylor, M.P. Paul, W. 06099 Germany Department of Physics Hiram College HiramOH44234 United States

We present a comparison of the performance, relative strengths and relative weaknesses of standard Wang-Landau Monte Carlo simulations and Stochastic Approximation Monte Carlo simulations applied to semi-flexible sing... 详细信息

关键词： Monte Carlo methods

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27th Annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 Application of flat histogram methods to extract the long imaginary-time behavior in diagrammatic Monte Carlo 27th

27th Annual CSP Workshops on "Recent Developments in Compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Diamantis, Nikolaos G. Manousakis, Efstratios Department of Physics University of Athens Panepistimioupolis ZografosAthens157 84 Greece Department of Physics and National High Magnetic Field Laboratory Florida State University TallahasseeFL32306-4350 United States

We demonstrate that using flat histogram methods we can extract the imaginary-time behavior of the Green's function G from diagrammatic Monte Carlo simulations very accurately even when G changes by many orders of... 详细信息

关键词： Monte Carlo methods

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27th Annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 A computational study of blebbing in lipid membranes 27th

27th Annual CSP Workshops on "Recent Developments in Compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Spangler, Eric Kumar, P.B. Sunil Laradji, Mohamed Department of Physics University of Memphis MemphisTN38152 United States Department of Physics Indian Institute of Technology Madras Chennai600 036 India

Blebs are membrane protrusions that appear during several physiological processes in eukaryotic cells. the phase behavior and kinetics of blebbing in cellular membrane is investigated computationally using a particle-based model for self-assembled lipid vesicles apposed to an elastic meshwork, mimicking a cell's cytoskeleton. We found that blebbing is induced when the cytoskeleton is subjected to a localized ablation, detachment from the membrane, or a uniform contraction. these results are in good agreement with experiments. © 2014 the Authors. Published by Elsevier B.V.

关键词： condensed matter physics

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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 emergent phenomena via molecular dynamics 27th

27th annual CSP workshops on "recent developments in compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

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

Emergent phenomena are unusual because they are not obvious consequences of the design of the systems in which they appear, a feature no less relevant when they are being simulated. Several systems that exhibit surprisingly rich emergent behavior, each studied by molecular dynamics (MD) simulation, are described: (i) Modeling self-assembly processes associated with virus growth reveals the ability to achieve error-free assembly, where paradoxically, near-maximum yields are due to reversible bond formation. (ii) In fluids studied at the atomistic level, complex hydrodynamic phenomena in rotating and convecting fluids - the Taylor- Couette and Rayleigh-Benard instabilities - can be reproduced, despite the limited length and time scales accessible by MD. (iii) Segregation studies of granular mixtures in a rotating drum reproduce the expected, but counterintuitive, axial and radial segregation, while for the case of a vertically vibrated layer a novel form of horizontal segregation is revealed. © 2014 the Authors. Published by Elsevier B.V.

关键词： condensed matter physics

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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 the inverse ising problem 27th

27th annual CSP workshops on "recent developments in compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Albert, Joseph Swendsen, Robert H. Physics Department Carnegie Mellon University PittsburghPA15213 United States

the inverse Ising problem consists of taking a set of Ising configurations generated with unknown interaction parameters, and determining reliable estimates for the values of those interaction parameters. the problem first arose in connection with the Monte Carlo renormalization group, and was solved thirty years ago. recently, there has been renewed interest in the inverse Ising problem due to biological applications. the original solution seems to have been forgotten, as it was rediscovered in a different representation by Aurell and Ekeberg in 2012. In this paper we modify the earlier equations to solve problems that are not translationally invariant. © 2014 the Authors. Published by Elsevier B.V.

关键词： Inverse problems

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27th annual CSP workshops on "recent developments in computer simulation studies in condensed matter physics", CSP 2014 first principles modeling of electrolyte materials in all-solid-state batteries 27th

27th annual CSP workshops on "recent developments in compute...

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workshop on computer simulation studies in condensed matter physics, CSP 2014

作者： Holzwarth, N.A.W. Department of Physics Wake Forest University Winston-SalemNC27109 United States

this contribution reviews the series of approximations that comprise "first principles" modeling techniques which we have used in recent years to simulate ideal models of solid electrolytes, some of which are of technological interest in the development of all-solid-state battery technologies. © 2014 the Authors. Published by Elsevier B.V.

关键词： Solid electrolytes

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computer simulation studies in condensed-matter physics XVI 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)9783642592935

ISBN: (纸本)9783642639234

Because of the tremendous increase in the power and utility of computer simulations, in 1986 the University of Georgia created the Center for Simu lational physics as a unit devoted to the use of simulations in research and teaching. As the international "simulations community" expanded further, we sensed a need for a meeting place for both experienced simulators and beginners to present and discuss new techniques and recent results in an envi ronment which promoted a lively exchange of information. 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 16th in this series, and the continued interest shown by the simulations community demonstrates quite clearly the useful purpose that these meetings have served. the latest workshop was held at the University of Georgia, February 24-28, 2003, 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 broader 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. It is our hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual developments.

关键词： condensed matter physics theoretical, Mathematical and Computational physics

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