Computational Methods for Statistical Mechanics: Advances and Applications: Part II

Presentations

• On the use of partition function zeros to study of phase transitions using computer simulationsLucas A.S. Mól, Universidade Federal de Minas Gerais, Brazil

  ORAL · Invited

  March 18, 2025, 6:00 PM – March 18, 2025, 6:36 PM

  Presenters

  • Lucas A Mól

    Universidade Federal de Minas Gerais

  Authors

  • Lucas A Mól

    Universidade Federal de Minas Gerais

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• Low-energy excitation gap and phase transitions in one-dimensional long-range Ising model with random fields

  ORAL

  March 18, 2025, 6:36 PM – March 18, 2025, 6:48 PM

  Presenters

  • Abdulai Gassama

    Brown University

  Authors

  • Abdulai Gassama

    Brown University

  • Owen Tower

    Brown University

  • Jonah Eick

    Columbia University

  • Nehal Sharma

    University of Pittsburgh

  • Robert Pelcovits

    Brown University

  • J. Michael Kosterlitz

    Brown University

  • Xinsheng Sean Ling

    Brown University

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• First order transition in the Lebwohl-Lasher model: a testing ground for a newly discovered universality.

  ORAL

  March 18, 2025, 6:48 PM – March 18, 2025, 7:00 PM

  Presenters

  • Aojie Xue

    University of Georgia

  Authors

  • Aojie Xue

    University of Georgia

  • Jiahao Xu

    University of Georgia

  • David P Landau

    University of Georgia

  • Kurt Binder

    Johannes Gutenberg University

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• Population Annealing with Two-Replica Cluster Moves for the ANNNI Model

  ORAL

  March 18, 2025, 7:00 PM – March 18, 2025, 7:12 PM

  Presenters

  • Shane A Keiser

    University of Massachusetts Amherst

  Authors

  • Shane A Keiser

    University of Massachusetts Amherst

  • Jonathan L Machta

    University of Massachusetts Amherst

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• FreeBird.jl: An extensible toolbox for surface free energy calculation via nested sampling and beyond

  ORAL

  March 18, 2025, 7:12 PM – March 18, 2025, 7:24 PM

  Publication: (1) wexlergroup/FreeBird.jl, 2024. https://github.com/wexlergroup/FreeBird.jl

  Presenters

  • Mingrui Yang

    Washington University, St. Louis

  Authors

  • Mingrui Yang

    Washington University, St. Louis

  • Robert Bruce Wexler

    Washington University, St. Louis

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• GPU-Accelerated Image-Based Feature Extraction and q-State Potts Model Simulation for 2D Active Materials in Biological Systems and Statistical Mechanics

  ORAL

  March 18, 2025, 7:24 PM – March 18, 2025, 7:36 PM

  Publication: Sengupta, S. (2024). PyPETANAv1.0.0 Documentation (v1.0.0). Zenodo. https://doi.org/10.5281/zenodo.13165895

  Presenters

  • Benjamin E Himberg

    University of Vermont

  Authors

  • Benjamin E Himberg

    University of Vermont

  • Sanghita Sengupta

    University of Oklahoma

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• Machine Learning the Phase Transitions of Ising Models with Competing Interactions

  ORAL

  March 18, 2025, 7:36 PM – March 18, 2025, 7:48 PM

  Presenters

  • Maninder Kaur

    University of Georgia

  Authors

  • Maninder Kaur

    University of Georgia

  • David P Landau

    University of Georgia

  • Ying Wai Li

    Los Alamos National Laboratory, Los Alamos National Laboratory (LANL), Los Alamos National Lab

  • Dilina Perera

    University of North Georgia

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• Towards accurate estimation of free-energy barriers and kinetic rates via Langevin inference on molecular dynamics trajectories

  ORAL

  March 18, 2025, 7:48 PM – March 18, 2025, 8:00 PM

  Publication: David Daniel Girardier, Hadrien Vroylandt, Sara Bonella, Fabio Pietrucci; Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models. J. Chem. Phys. 28 October 2023; 159 (16): 164111. https://doi.org/10.1063/5.0169050

  Presenters

  • David Girardier

    Sorbonne Université

  Authors

  • David Girardier

    Sorbonne Université

  • Hadrien Vroylandt

    CERMICS

  • Sara Bonella

    EPFL

  • Fabio Pietrucci

    Sorbonne Université, Sorbonne Universite

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• Thermostatting nonequilibrium systems: approximating the limits of quasiequilibrium through simple molecular dynamics simulations

  ORAL

  March 18, 2025, 8:00 PM – March 18, 2025, 8:12 PM

  Publication: J.P. Martínez Cordeiro, N.R. Aluru.<br>Thermostatting nonequilibrium systems: approximating the limits of linear response quasiequilibrium for thermostatted systems under directive perturbations.<br>Manuscript submitted for publication in the Journal of Chemical Physics.

  Presenters

  • Juan Pablo Martinez Cordeiro

    University of Texas at Austin

  Authors

  • Juan Pablo Martinez Cordeiro

    University of Texas at Austin

  • Narayana R Aluru

    The University of Texas at Austin, University of Texas at Austin

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• Canonical vs microcanonical ensemble for electrons in laser-excited molecular dynamics

  ORAL

  March 18, 2025, 8:12 PM – March 18, 2025, 8:24 PM

  Publication: T. Zier, E.S. Zijlstra, M.E. Garcia, and D.A. Strubbe, 'Pausing ultrafast melting by multiple femtosecond-laser pulses,', Preprint:https://arxiv.org/abs/2306.08159

  Presenters

  • Tobias Zier

    University of California, Merced

  Authors

  • Tobias Zier

    University of California, Merced

  • David A Strubbe

    University of California, Merced

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• Exploring Interatomic Potentials in Yttria-Stabilized Zirconia for Predicting Mechanical Responses

  ORAL

  March 18, 2025, 8:24 PM – March 18, 2025, 8:36 PM

  Presenters

  • Yiyang Du

    University of Cincinnati

  Authors

  • Woo Kyun Kim

    University of Cincinnati

  • Yiyang Du

    University of Cincinnati

  • Dalei Xi

    University of Cincinnati

  • Aditya Nagaraj

    University of Wisconsin, Madison

  • Suk Bum Kwon

    University of Wisconsin, Madison

  • Dae Nyoung Kim

    University of Wisconsin, Madison

  • Rui Liang

    University of Wisconsin, Madison

  • Sangkee Min

    University of Wisconsin, Madison

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• Molecular dynamics simulation of magnesium oxide

  ORAL

  March 18, 2025, 8:36 PM – March 18, 2025, 8:48 PM

  Presenters

  • Jose P Rino

    Universidade Federal de São Carlos

  Authors

  • Jose P Rino

    Universidade Federal de São Carlos

  • Luis G Gonçalves

    Universidade Federal de Ponta Grossa

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• Exploring Phonon Transport in Silicon-Silica Aerogel Nanocomposites via Molecular Dynamics Simulations

  ORAL

  March 18, 2025, 8:48 PM – March 18, 2025, 9:00 PM

  Presenters

  • Mitra Sedeeqi

    Binghamton University

  Authors

  • Mitra Sedeeqi

    Binghamton University

  • Bruce E White

    Binghamton University

  View abstract →