Computational Methods for Statistical Mechanics: Advances and Applications II

Presentations

• Progress in stochastic coupled Molecular Dynamics and Spin Dynamics

  Invited

  March 5, 2020, 11:15 AM – March 5, 2020, 11:51 AM

  Presenters

  • Pascal Thibaudeau

    • CEA DAM Le Ripault

  Authors

  • Pascal Thibaudeau

    • CEA DAM Le Ripault

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• Quantum-accurate multiscale modeling of ramp compressions and magneto-elastic phase transitions in iron

  ORAL

  March 5, 2020, 11:51 AM – March 5, 2020, 12:03 PM

  Presenters

  • Julien Tranchida

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  Authors

  • Julien Tranchida

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  • Attila Cangi

    • Sandia National Laboratories

  • Mitchell Wood

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  • Aidan Thompson

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  • Michael Paul Desjarlais

    • Sandia National Laboratories

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• Absolute entropy calculation from liquid state correlation functions

  ORAL

  March 5, 2020, 12:03 PM – March 5, 2020, 12:15 PM

  Presenters

  • Michael Widom

    • Carnegie Mellon Univ
    • Carnegie Mellon University
    • Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA

  Authors

  • Michael Widom

    • Carnegie Mellon Univ
    • Carnegie Mellon University
    • Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA

  • Michael Gao

    • National Energy Technology Lab

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• Absolute free energies from ab-initio calculation: application to phase stability of liquid metal alloys

  ORAL

  March 5, 2020, 12:15 PM – March 5, 2020, 12:27 PM

  Presenters

  • Yang Huang

    • Carnegie Mellon Univ

  Authors

  • Yang Huang

    • Carnegie Mellon Univ

  • Michael Gao

    • National Energy Technology Lab

  • Michael Widom

    • Carnegie Mellon Univ
    • Carnegie Mellon University
    • Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA

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• Investigation of Fe by means of atomistic spin dynamics coupled with ab initio molecular dynamics simulations

  ORAL

  March 5, 2020, 12:27 PM – March 5, 2020, 12:39 PM

  Presenters

  • Davide Gambino

    • Linkoping University

  Authors

  • Davide Gambino

    • Linkoping University

  • Bjorn Alling

    • Linkoping University

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• Spin dynamics simulations on Surface for a nanoscale Heisenberg antiferromagnet

  ORAL

  March 5, 2020, 12:39 PM – March 5, 2020, 12:51 PM

  Presenters

  • Zhuofei Hou

    • University of Georgia

  Authors

  • Zhuofei Hou

    • University of Georgia

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• Effective diffusion in rough potential energy landscapes

  ORAL

  March 5, 2020, 12:51 PM – March 5, 2020, 1:03 PM

  Presenters

  • Thomas Gray

    • Univ of Cambridge
    • University of Cambridge

  Authors

  • Thomas Gray

    • Univ of Cambridge
    • University of Cambridge

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• Stefan–Maxwell diffusivities extracted from molecular dynamics simulations via Onsager’s regression hypothesis

  ORAL

  March 5, 2020, 1:03 PM – March 5, 2020, 1:15 PM

  Presenters

  • Maxim Zyskin

    • University of Oxford

  Authors

  • Charles Monroe

    • University of Oxford

  • Maxim Zyskin

    • University of Oxford

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• Machine Learning the Effective Hamiltonian in High Entropy Alloys with Large DFT Datasets

  ORAL

  March 5, 2020, 1:15 PM – March 5, 2020, 1:27 PM

  Presenters

  • Xianglin Liu

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  Authors

  • Xianglin Liu

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Jiaxin Zhang

    • Oak Ridge National Lab

  • Yang Wang

    • CARNEGIE MELLON UNIVERSITY
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University
    • Pittsburgh Supercomputing Center, Carnegie Mellon University
    • Pittsburgh Super Computing, Carnegie Mellon Univ

  • Markus Eisenbach

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

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• Quantifying the disassembly of viral capsids from a multiscale molecular simulation approach

  ORAL

  March 5, 2020, 1:27 PM – March 5, 2020, 1:39 PM

  Presenters

  • Horacio Andres Vargas Guzman

    • Soft Matter Theory Department, Institute Josef Stefan

  Authors

  • Horacio Andres Vargas Guzman

    • Soft Matter Theory Department, Institute Josef Stefan

  • Christopher Cooper

    • Department of Mechanical Engineering, Technical University Federico Santa Maria

  • Adolfo Poma

    • Institute of Fundamental Technological Research, Polish Academy of Sciences

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• Exploring the Potential of Parallel-Biasing in Flat Histogram Methods

  ORAL

  March 5, 2020, 1:39 PM – March 5, 2020, 1:51 PM

  Presenters

  • Shanghui Huang

    • University of Notre Dame

  Authors

  • Shanghui Huang

    • University of Notre Dame

  • Jonathan K. Whitmer

    • University of Notre Dame

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• Superfluidity and dimensional cross-over in Quasi-1D systems

  ORAL

  March 5, 2020, 1:51 PM – March 5, 2020, 2:03 PM

  Presenters

  • Per Bollmark

    • Uppsala Univ

  Authors

  • Per Bollmark

    • Uppsala Univ

  • Adrian Kantian

    • Uppsala Univ

  View abstract →