Classical Monte Carlo and Molecular Dynamics Methods

Presentations

• Adapting phase-switch Monte Carlo method for flexible organic molecules

  ORAL

  March 6, 2014, 11:15 AM – March 6, 2014, 11:27 AM

  Authors

  • Sally Bridgwater

    • Univ of Warwick

  • David Quigley

    • University of Warwick
    • Univ of Warwick
    • Department of Physics, University of Warwick

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• Ab initio molecular dynamics with noisy and cheap quantum Monte Carlo forces: accurate calculation of vibrational frequencies

  ORAL

  March 6, 2014, 11:27 AM – March 6, 2014, 11:39 AM

  Authors

  • Ye Luo

    • Scuola Internazionale Superiore di Studi Avanzati (SISSA)

  • Sandro Sorella

    • Scuola Internazionale Superiore di Studi Avanzati (SISSA)
    • SISSA, Trieste, Italy

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• Monte Carlo and Molecular Dynamics in the Multicanonical Ensemble: Connections between Wang-Landau Sampling and Metadynamics

  ORAL

  March 6, 2014, 11:39 AM – March 6, 2014, 11:51 AM

  Authors

  • Thomas Vogel

    • Los Alamos National Laboratory

  • Danny Perez

    • Los Alamos National Laboratory

  • Christoph Junghans

    • Los Alamos National Laboratory

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• OpenKIM - Building a Knowledgebase of Interatomic Models

  ORAL

  March 6, 2014, 11:51 AM – March 6, 2014, 12:03 PM

  Authors

  • Matthew Bierbaum

    • Cornell University

  • Ellad Tadmor

    • University of Minnesota

  • Ryan Elliott

    • University of Minnesota

  • Trevor Wennblom

    • University of Minnesota

  • Alexander Alemi

    • Cornell University

  • Yan-Jiun Chen

    • Cornell University

  • Daniel Karls

    • University of Minnesota

  • Adam Ludvik

    • University of Minnesota

  • James Sethna

    • Cornell University

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• Density Functional Atom-In-Molecule Force Field for Charge Transfer Systems

  ORAL

  March 6, 2014, 12:03 PM – March 6, 2014, 12:15 PM

  Authors

  • S.R. Atlas

    • Department of Physics and Astronomy, University of New Mexico

  • Steven M. Valone

    • Materials Science and Technology Division, Los Alamos National Laboratory

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• Objectivity in Classical Molecular Dynamics: Objective Velocity, Temperature and Virial Stress

  ORAL

  March 6, 2014, 12:15 PM – March 6, 2014, 12:27 PM

  Authors

  • Zidong Yang

    • The George Washington University

  • James Lee

    • The George Washington University

  • Azim Eskandarian

    • The George Washington University

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• Path Integral Molecular Dynamics for Hydrogen with Orbital-Free Density Functional Theory

  ORAL

  March 6, 2014, 12:27 PM – March 6, 2014, 12:39 PM

  Authors

  • Keith Runge

    • University of Florida, Gainesville, FL

  • Valentin Karasiev

    • University of Florida, Gainesville, FL

  • Pierre Deymier

    • University of Arizona, Tucson, AZ

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• Towards a Discrete Element Method (DEM) for modeling anisotropic, nano- and colloidal scale particles in Molecular Dynamics (MD)

  ORAL

  March 6, 2014, 12:39 PM – March 6, 2014, 12:51 PM

  Authors

  • Ryan Marson

    • Univ of Michigan - Ann Arbor

  • Matthew Spellings

    • Univ of Michigan - Ann Arbor
    • University of Michigan

  • Joshua Anderson

    • University of Michigan
    • Department of Chemical Engineering, University of Michigan
    • Univ of Michigan - Ann Arbor

  • Sharon C. Glotzer

    • University of Michigan
    • Department of Chemical Engineering, University of Michigan
    • Univ of Michigan - Ann Arbor
    • Univ of Michigan, Department of Phyics, Chemical Engineering, Macromolecular Science and Engineering

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• Simulating ionic thermal trasport by equilibrium ab-initio molecular dynamics

  ORAL

  March 6, 2014, 12:51 PM – March 6, 2014, 1:03 PM

  Authors

  • Aris Marcolongo

    • SISSA, Trieste, Italy

  • Paolo Umari

    • Universit\`a di Padova, Padua, Italy

  • Stefano Baroni

    • SISSA, Trieste, Italy

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• A slave cluster expansion for obtaining ab-initio interatomic potentials

  ORAL

  March 6, 2014, 1:03 PM – March 6, 2014, 1:15 PM

  Authors

  • Xinyuan Ai

    • Department of Physics, Columbia University

  • Chris Marianetti

    • Columbia Univ
    • Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University

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• Nucleation pathways in partially disordered lattice models

  ORAL

  March 6, 2014, 1:15 PM – March 6, 2014, 1:27 PM

  Authors

  • David Quigley

    • University of Warwick
    • Univ of Warwick
    • Department of Physics, University of Warwick

  • David Quigley

    • University of Warwick
    • Univ of Warwick
    • Department of Physics, University of Warwick

  • Bart Vorselaars

    • University of Warwick

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• NiTi shape memory via solid-state nudge-elastic band

  ORAL

  March 6, 2014, 1:27 PM – March 6, 2014, 1:39 PM

  Authors

  • Nikolai A. Zarkevich

    • Ames Laboratory

  • Duane D. Johnson

    • Ames Laboratory
    • Ames laboratory
    • Department of Materials Science and Engineering, Iowa State University

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• Amorphization of silicon crystals under shear stress

  ORAL

  March 6, 2014, 1:39 PM – March 6, 2014, 1:51 PM

  Authors

  • Gianpietro Moras

    • Fraunhofer Institute for Mechanics of Materials IWM, Germany
    • Fraunhofer IWM

  • Andreas Klemenz

    • Fraunhofer Institute for Mechanics of Materials IWM, Germany

  • Hiroshi Uetsuka

    • Asahi Diamond Industrial Co., Ltd., Japan

  • Michael Moseler

    • Fraunhofer Institute for Mechanics of Materials IWM, Germany
    • Fraunhofer IWM

  • Lars Pastewka

    • Fraunhofer Institute for Mechanics of Materials IWM, Germany
    • Fraunhofer IWM
    • Fraunhofer Institute for Mechanics of Materials IWM

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• Non-equilibrium relaxation analysis in cluster algorithms

  ORAL

  March 6, 2014, 1:51 PM – March 6, 2014, 2:03 PM

  Authors

  • Yoshihiko Nonomura

    • Computational Materials Science Unit, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan

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• The effect of kinetic degrees of freedom in the study of microcanonical phase transitions

  ORAL

  March 6, 2014, 2:03 PM – March 6, 2014, 2:15 PM

  Authors

  • Sergio Davis

    • Grupo de Nanomateriales, Departamento de Fisica, Facultad de Ciencias, Universidad de Chile

  • Joaquin Peralta

    • Departamento de Ciencias Fisicas, Universidad Andres Bello
    • Departamento de F\'isica, Universidad Andr\'es Bello, Rep\'ublica 220, Santiago, Chile

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