Advances in Computational Statistical Mechanics and their Applications: Part 2

Presentations

• Nested sampling for computational thermodynamics

  COFFEE_KLATCH · Invited

  March 5, 2018, 11:15 AM – March 5, 2018, 11:51 AM

  Presenters

  • Livia Bartok-Partay

    • University of Reading
    • University of Reading United Kingdom

  Authors

  • Livia Bartok-Partay

    • University of Reading
    • University of Reading United Kingdom

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• Phase diagrams of complex systems with nested sampling

  ORAL

  March 5, 2018, 11:51 AM – March 5, 2018, 12:03 PM

  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

  March 5, 2018, 12:03 PM – March 5, 2018, 12:15 PM

  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

  March 5, 2018, 12:15 PM – March 5, 2018, 12:27 PM

  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

  March 5, 2018, 12:27 PM – March 5, 2018, 12:39 PM

  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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• Thermodynamically stable phases for semiflexible polymers characterized by knots of specific topologies

  ORAL

  March 5, 2018, 12:39 PM – March 5, 2018, 12:51 PM

  Presenters

  • Wolfhard Janke

    • Institut für Theoretische Physik, Universität Leipzig
    • Univ Leipzig

  Authors

  • Wolfhard Janke

    • Institut für Theoretische Physik, Universität Leipzig
    • Univ Leipzig

  • Martiin Marenz

    • Univ Leipzig

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

  ORAL

  March 5, 2018, 12:51 PM – March 5, 2018, 1:03 PM

  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

  March 5, 2018, 1:03 PM – March 5, 2018, 1:15 PM

  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

  March 5, 2018, 1:15 PM – March 5, 2018, 1:27 PM

  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

  March 5, 2018, 1:27 PM – March 5, 2018, 1:39 PM

  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

  March 5, 2018, 1:39 PM – March 5, 2018, 1:51 PM

  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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• Heat Conductivity in Amorphous Solids from Equilibrium <i>ab initio</i> Molecular Dynamics

  ORAL

  March 5, 2018, 1:51 PM – March 5, 2018, 2:03 PM

  Presenters

  • Loris Ercole

    • SISSA

  Authors

  • Loris Ercole

    • SISSA

  • Aris Marcolongo

    • Theory and Simulation of Materials, EPFL
    • THEOS and MARVEL, École Polytechnique Fédérale de Lausanne

  • Stefano Baroni

    • Condensed Matter Theory, SISSA
    • Condensed Matter Sector, Scuola Internazionale Superiore di Studi Avanzati
    • SISSA

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

  ORAL

  March 5, 2018, 2:03 PM – March 5, 2018, 2:15 PM

  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

  View abstract →