Advances in Computational Statistical Mechanics and their Applications: Part 2

FOCUS · B38

Presentations

  • Phase diagrams of complex systems with nested sampling

    ORAL

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    Presenters

    • Noam Bernstein

      Naval Research Lab, Center for Computational Materials Science, Naval Research Lab

    Authors

    • Noam Bernstein

      Naval Research Lab, Center for Computational Materials Science, Naval Research Lab

    • K. Michael Salerno

      US Naval Research Lab, US Naval Research Laboratory, National Research Council, U S Naval Research

    • Gabor Csanyi

      Engineering Department, Cambridge University, University of Cambridge, Engineering Dept., Cambridge University

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  • Monte Carlo Simulations of Coarse-grained Protein Models for Crambin

    ORAL

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    Presenters

    • Alfred Farris

      Center for Simulational Physics, University of Georgia

    Authors

    • Alfred Farris

      Center for Simulational Physics, University of Georgia

    • Ying Wai Li

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab

    • Daniel Seaton

      Office for the Vice Provost for Advances in Learning, Harvard University

    • David Landau

      Center for Simulational Physics, University of Georgia

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  • Amyloid Fibril Formation Studied by Replica-Exchange Wang-Landau Simulations

    ORAL

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    Presenters

    • Matthew Wilson

      Center for Simulational Physics, University of Georgia

    Authors

    • Matthew Wilson

      Center for Simulational Physics, University of Georgia

    • Guangjie Shi

      Center for Simulational Physics, University of Georgia

    • David Landau

      Center for Simulational Physics, University of Georgia, Univ of Georgia

    • Thomas Wuest

      Scientific IT Services, ETH Zurich

    • Friederike Schmid

      Institute Für Physik, Johannes-Gutenberg Univ, Institute of Physics, Johannes Gutenberg University

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  • A Multicanonical Monte Carlo Ensemble Growth method

    ORAL

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    Presenters

    • Graziano Vernizzi

      Physics and Astronomy, Siena College

    Authors

    • Graziano Vernizzi

      Physics and Astronomy, Siena College

    • Trung Nguyen

      Materials Science and Engineering, Northwestern Univ, Materials Science and Engineering, Northwestern University

    • Henri Orland

      Theoretical Physics, CEA-Saclay, Institut de Physique Théorique, CEA/Saclay

    • Monica Olvera De La Cruz

      Northwestern University, Department of Materials Science and Engineering, Northwestern University, Material Sci & Eng., Northwestern Universituy, Material Sci. & Eng., Northwestern University, Materials Science and Engineering, Northwestern Univ, Chemistry, Materials Science and Engineering, Northwestern University, Northwestern Univ, Materials Science and Engineering, Northwestern University

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  • A Systematic Coarse-graining Approach for High-molecular Weight Polymers

    ORAL

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    Presenters

    • Jean-Yves Delannoy

      Solvay

    Authors

    • Michael Webb

      Argonne Natl Lab

    • Jean-Yves Delannoy

      Solvay

    • Juan De Pablo

      Institute for Molecular Engineering, The University of Chicago, Institute for Molecular Engineering, Univ of Chicago, Institute for molecular engineering, The University of Chicago, University of Chicago, Univ of Chicago, Institute for Molecular Engineering, University of Chicago, The Institute for Molecular Engineering, The University of Chicago, Institute of Molecular Engineering, University of Chicago

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  • First Principle Free Energy Calculations Made Simple: The Example Case of Alanine Dipeptide, from Classical Force-field to Hybrid Functional.

    ORAL

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    Presenters

    • Federico Giberti

      Institute for Molecular Engineering, University of Chicago, Institute for Molecular Engineering, Univ of Chicago

    Authors

    • Emre Sevgen

      Institute for Molecular Engineering, Univ of Chicago

    • Federico Giberti

      Institute for Molecular Engineering, University of Chicago, Institute for Molecular Engineering, Univ of Chicago

    • Hythem Sidky

      Chemical and Biomolecular Engineering, University of Notre Dame, Univ of Notre Dame, Department of Chemical and Biomolecular Engineering, University of Notre Dame

    • Jonathan Whitmer

      Chemical & Biomolecular Engineering, University of Notre Dame, Chemical and Biomolecular Engineering, University of Notre Dame, Univ of Notre Dame, Department of Chemical and Biomolecular Engineering, University of Notre Dame

    • Giulia Galli

      Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago

    • Francois Gygi

      Department of Computer Science, University of California Davis, University of California, Davis, Univ of California - Davis

    • Juan De Pablo

      Institute for Molecular Engineering, The University of Chicago, Institute for Molecular Engineering, Univ of Chicago, Institute for molecular engineering, The University of Chicago, University of Chicago, Univ of Chicago, Institute for Molecular Engineering, University of Chicago, The Institute for Molecular Engineering, The University of Chicago, Institute of Molecular Engineering, University of Chicago

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  • A Rigorous and Self-contained Algorithm for Evaluating Free Energy of Liquid and Solid Phases of an Alloy System

    ORAL

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    Presenters

    • Lin Yang

      Physics, Iowa State University

    Authors

    • Lin Yang

      Physics, Iowa State University

    • Feng Zhang

      Ames Laboratory, Ames Lab

    • Yang Sun

      Iowa state university/Ames Laboratory, Ames Laboratory, Ames Lab

    • Mikhail Mendelev

      Ames Laboratory, Ames Lab

    • Cai-Zhuang Wang

      Ames Laboratory, Ames Lab, Iowa State University, Ames Laboratory and Iowa State University

    • Kai-Ming Ho

      Iowa state university/Ames Laboratory, Ames Laboratory, Ames Lab, Iowa State University, Ames Laboratory and Iowa State University

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  • First-principles study of multicomponent solid-solution alloys using Wang-Landau Monte Carlo method

    ORAL

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    Presenters

    • Zongrui Pei

      Oak Ridge National Laboratory

    Authors

    • Zongrui Pei

      Oak Ridge National Laboratory

    • Markus Eisenbach

      Oak Ridge National Laboratory, National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab, MSTD, Oak Ridge National Lab

    • Ying Wai Li

      Oak Ridge National Laboratory, Center for Computational Sciences, Oak Ridge National Lab

    • G. Malcolm Stocks

      Materials Science & Technology Division, Oak Ridge National Lab, Oak Ridge National Laboratory

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  • Feasibility of Direct Use of Ab Initio Energies in Replica Exchange Monte Carlo Simulation of Ion Disorder in Solids

    ORAL

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    Presenters

    • Shusuke Kasamatsu

      Institute for Solid State Phsyics, The University of Tokyo, The Institute for Solid State Physics, The University of Tokyo

    Authors

    • Shusuke Kasamatsu

      Institute for Solid State Phsyics, The University of Tokyo, The Institute for Solid State Physics, The University of Tokyo

    • Osamu Sugino

      Institute for Solid State Phsyics, The University of Tokyo, The Institute for Solid State Physics, University of Tokyo, The Institute for Solid State Physics, The University of Tokyo

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  • Efficient and Accurate Modeling of Quantum Nuclear Effects in Molecules and Materials

    ORAL

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    Presenters

    • Igor Poltavskyi

      Physics and Materials Science Research Unit, University of Luxembourg

    Authors

    • Igor Poltavskyi

      Physics and Materials Science Research Unit, University of Luxembourg

    • Alexandre Tkatchenko

      Université du Luxembourg, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, Physics and Materials Science Research Unit,, University of Luxembourg

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