Classical Monte Carlo and Molecular Dynamics: Methods and Applications

Presentations

• Hard-Disk Equation of State: First-Order Liquid-Hexatic Transition in Two Dimensions with Three Simulation Methods

  ORAL

  March 21, 2013, 2:30 PM – March 21, 2013, 2:42 PM

  Authors

  • Michael Engel

    • Department of Chemical Engineering, University of Michigan
    • University of Michigan
    • University of Michigan, Dept. of Chem. Eng.
    • Chemical Engineering Department

  • Joshua Anderson

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

  • Masaharu Isobe

    • Nagoya Institute of Technology

  • Etienne P. Bernard

    • Massachusetts Institute of Technology

  • Werner Krauth

    • \'{E}cole Normale Sup\'{e}rieure

  • Sharon Glotzer

    • Department of Chemical Engineering, University of Michigan
    • University of Michigan
    • Department of Chemical Engineering, University of Michigan, Ann Arbor
    • Materials Science and Engineering Department, University of Michigan, Ann Arbor MI

  View abstract →

• Massively parallel Monte Carlo for many-particle simulations on GPUs

  ORAL

  March 21, 2013, 2:42 PM – March 21, 2013, 2:54 PM

  Authors

  • Sharon Glotzer

    • Department of Chemical Engineering, University of Michigan
    • University of Michigan
    • Department of Chemical Engineering, University of Michigan, Ann Arbor
    • Materials Science and Engineering Department, University of Michigan, Ann Arbor MI

  • Joshua Anderson

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

  • Eric Jankowski

    • University of Michigan

  • Thomas Grubb

    • University of Michigan

  • Michael Engel

    • Department of Chemical Engineering, University of Michigan
    • University of Michigan
    • University of Michigan, Dept. of Chem. Eng.
    • Chemical Engineering Department

  View abstract →

• Generalized Bond Order Parameters to Characterize Transient Crystals

  ORAL

  March 21, 2013, 2:54 PM – March 21, 2013, 3:06 PM

  Authors

  • Masaharu Isobe

    • Nagoya Institute of Technology

  • Berni Alder

    • Lawrence Livermore National Laboratory

  View abstract →

• Size-dependent Melting Behavior of Iron Nanoparticles by Replica Exchange Molecular Dynamics

  ORAL

  March 21, 2013, 3:06 PM – March 21, 2013, 3:18 PM

  Authors

  • Qiang Shu

    • Department of Physics, Fudan University

  • Yang Yang

    • Department of Physics, Fudan University

  • Yingteng Zhai

    • Department of Physics, Fudan University

  • Deyan Sun

    • Department of Physics, East China Normal University

  • Hongjun Xiang

    • Department of Physics, Fudan University

  • Xingao Gong

    • Department of Physics, Fudan University

  View abstract →

• Nanoindentation in Nanoporous Silica: Multimillion-Atom Molecular Dynamics Simulations

  ORAL

  March 21, 2013, 3:18 PM – March 21, 2013, 3:30 PM

  Authors

  • Adarsh Shekhar

    • University of Southern California
    • University of Southern California, Collaboratory for Advanced Computing and Simulations

  • Camilla Kirkemo

    • University of Oslo
    • University of Oslo, Physics of Geological Processes

  • Anders Malthe-Sorenssen

    • University of Oslo
    • University of Oslo, Physics of Geological Processes

  • Rajiv Kalia

    • University of Southern California
    • University of Southern California, Collaboratory for Advanced Computing and Simulations
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Aiichiro Nakano

    • University of Southern California
    • University of Southern California, Collaboratory for Advanced Computing and Simulations

  • Priya Vashishta

    • University of Southern California
    • University of Southern California, Collaboratory for Advanced Computing and Simulations

  View abstract →

• Automated generation of quantum-accurate classical interatomic potentials for metals and semiconductors

  ORAL

  March 21, 2013, 3:30 PM – March 21, 2013, 3:42 PM

  Authors

  • Aidan Thompson

    • Sandia National Laboratories

  • Stephen Foiles

    • Sandia National Laboratories

  • Peter Schultz

    • Sandia National Laboratories

  • Laura Swiler

    • Sandia National Laboratories

  • Christian Trott

    • Sandia National Laboratories

  • Garritt Tucker

    • Sandia National Laboratories

  View abstract →

• Database Optimization for interatomic potential model

  ORAL

  March 21, 2013, 3:42 PM – March 21, 2013, 3:54 PM

  Authors

  • Pinchao Zhang

    • Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign

  • Dallas Trinkle

    • Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign

  View abstract →

• A first-principles interatomic potential via perturbative theory

  ORAL

  March 21, 2013, 3:54 PM – March 21, 2013, 4:06 PM

  Authors

  • Xinyuan Ai

    • Columbia University

  • Chris Marianetti

    • Columbia University
    • Columbia University in the City of New York
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Applied Math

  View abstract →

• A new type of interatomic potential for oxides and its applications to BiFeO$_3$ and PbTiO$_3$

  ORAL

  March 21, 2013, 4:06 PM – March 21, 2013, 4:18 PM

  Authors

  • Shi Liu

    • Department of Chemistry, University of Pennsylvania

  • Hiroyuki Takenaka

    • Department of Chemistry, University of Pennsylvania
    • University of Pennsylvania

  • Tingting Qi

    • Department of Chemistry, University of Pennsylvania

  • Ilya Grinberg

    • Department of Chemistry, University of Pennsylvania
    • University of Pennsylvania

  • Andrew Rappe

    • Department of Chemistry, University of Pennsylvania
    • Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania
    • University of Pennsylvania

  View abstract →

• A New Charge Model in The Valence Force Field Model for Phonon Calculations

  ORAL

  March 21, 2013, 4:18 PM – March 21, 2013, 4:30 PM

  Authors

  • Christopher Barrett

    • University of California, Berkeley, Department of Materials Science \& Enginering

  • Lin-Wang Wang

    • Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Lawrence Berkeley National Laboratory, Materials Science Division
    • Lawrence Berkeley National Laboratory, Berkeley, CA-94720
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory

  View abstract →

• Temperature-dependent classical phonons from efficient non-dynamical simulations

  ORAL

  March 21, 2013, 4:30 PM – March 21, 2013, 4:42 PM

  Authors

  • Jorge \'I\~niguez

    • ICMAB-CSIC

  • Mathias P. Ljungberg

    • ICMAB-CSIC

  View abstract →

• Density and Spectral-Density Matrices in Atomistic-Scale Models

  ORAL

  March 21, 2013, 4:42 PM – March 21, 2013, 4:54 PM

  Authors

  • Steven Valone

    • Los Alamos National Laboratory

  View abstract →

• Atomistic Simulation Studies of the Bulk Lithiated TiO$_2 $

  ORAL

  March 21, 2013, 4:54 PM – March 21, 2013, 5:06 PM

  Authors

  • Phuti Ngoepe

    • University of Limpopo

  • Malili Matshaba

    • University of Limpopo

  • Dean Sayle

    • University of Cranfield

  View abstract →

• Atomistic simulations studies of the bulk cobalt pentlandite (Co$_9$S$_8)$: Validation of the potential model

  ORAL

  March 21, 2013, 5:06 PM – March 21, 2013, 5:18 PM

  Authors

  • Mofuti Mehlape

    • University of Limpopo

  • Steve Parker

    • University of Bath

  • Phuti Ngoepe

    • University of Limpopo

  View abstract →

• Stable Algorithms for Modeling Thin-Film Epitaxial Growth

  ORAL

  March 21, 2013, 5:18 PM – March 21, 2013, 5:30 PM

  Authors

  • Greg Seyfarth

    • Colby College

  • Benjamin Vollmayr-Lee

    • Bucknell University

  View abstract →