Computational Methods for Statistical Mechanics: Advances and Applications III

Presentations

• Numerical and analytical methods for self-organizing disordered nanowires

  ORAL · Invited

  March 9, 2023, 6:00 PM – March 9, 2023, 6:36 PM

  Publication: F. Caravelli, F. Sheldon, F. Traversa, Science Advances 52, 7 (2021)<br>F. Caravelli, G. Milano, C. Ricciardi, Z. Kuncic (to appear)

  Presenters

  • Francesco Caravelli

    LANL, Los alamos National laboratory

  Authors

  • Francesco Caravelli

    LANL, Los alamos National laboratory

  View abstract →

• From bulk descriptions to emergent interfaces

  ORAL

  March 9, 2023, 6:36 PM – March 9, 2023, 6:48 PM

  Publication: [1] P.Tuckmantel, et al., Physical Review Letters 126, 117601 (2021).<br>[2] G. Rapin, et al., Applied Physics Letters 119, 242903 (2021).<br>[3] N. Caballero, et al., Physical Review B, 102, 104204 (2020).<br>[4] N. Caballero, Journal of Statistical Mechanics: Theory and Experiment 2021, 103207 (2021).<br>[5] N. Caballero, et al., arXiv:2205.03306 (2022).<br>[6] N. Caballero, et al., Physical Review E, 105, 044138 (2022).

  Presenters

  • Nirvana Caballero

    University of Geneva

  Authors

  • Nirvana Caballero

    University of Geneva

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• Surrogate Models and Statistical Mechanics of Hexagonal Orderings in Delafossites

  ORAL

  March 9, 2023, 6:48 PM – March 9, 2023, 7:00 PM

  Presenters

  • Markus Eisenbach

    Oak Ridge National Laboratory

  Authors

  • Markus Eisenbach

    Oak Ridge National Laboratory

  • Rinkle Juneja

    Oak Ridge National Lab

  • Sinchul Yeom

    Oak Ridge National Lab

  • Tomohiro Ichiba

    Oak Ridge National Lab

  • Mina Yoon

    Oak Ridge National Lab

  • Jaron T Krogel

    Oak Ridge National Lab

  • Fernando A Reboredo

    Oak Ridge National Lab

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• Ab initio kinetic models for the reactions of carbon dioxide with water under supercritical conditions

  ORAL

  March 9, 2023, 7:00 PM – March 9, 2023, 7:12 PM

  Presenters

  • Chu Li

    Hong Kong University of Science and Tech

  Authors

  • Chu Li

    Hong Kong University of Science and Tech

  • Nore Stolte

    Hong Kong University of Science and Technology

  • Ding Pan

    Hong Kong University of Science and Tech

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• Competition between Long- and Short-Range Order via Cluster Expansion and Machine Learned Interatomic Potentials

  ORAL

  March 9, 2023, 7:12 PM – March 9, 2023, 7:24 PM

  Publication: Nathan C. Smith*, Tzu-chen Liu*, Yi Xia*, and Christopher Wolverton, "Competition between Long- and Short-Range Order via Cluster Expansion and Machine Learned Interatomic Potentials", (In Preparation 2022).

  Presenters

  • Tzu-chen Liu

    Northwestern University

  Authors

  • Tzu-chen Liu

    Northwestern University

  • Nathan C Smith

    Northwestern University

  • Yi Xia

    Northwestern University

  • Christopher M Wolverton

    Northwestern University

  View abstract →

• Vibrational entropy of crystalline solids from covariance of atomic displacements

  ORAL

  March 9, 2023, 7:24 PM – March 9, 2023, 7:36 PM

  Presenters

  • Yang Huang

    Carnegie Mellon Univ

  Authors

  • Michael Widom

    Carnegie Mellon University, Carnegie Mellon Univ

  • Yang Huang

    Carnegie Mellon Univ

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• Examining the Rich Magnetic Phases of FeI₂ with Monte Carlo Simulation

  ORAL

  March 9, 2023, 7:36 PM – March 9, 2023, 7:48 PM

  Presenters

  • Matthew S Wilson

    Los Alamos National Laboratory

  Authors

  • Matthew S Wilson

    Los Alamos National Laboratory

  • Ying-Wai Li

    Los Alamos National Laboratory

  • Kipton Barros

    Los Alamos National Laboratory

  • Xiaojian Bai

    Louisiana State University

  • Martin P Mourigal

    Georgia Tech

  • Cristian Batista

    University of Tennessee, University of Tennessee, Knoxville

  View abstract →

• Kinetic control of competing nuclei in a dimer lattice-gas model

  ORAL

  March 9, 2023, 7:48 PM – March 9, 2023, 8:00 PM

  Publication: arXiv:2208.06403

  Presenters

  • Dipanjan Mandal

    University of Warwick

  Authors

  • Dipanjan Mandal

    University of Warwick

  • David Quigley

    University of Warwick

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• Mitigating the sign problem with Permutation Matrix Representation quantum Monte Carlo

  ORAL

  March 9, 2023, 8:00 PM – March 9, 2023, 8:12 PM

  Presenters

  • Itay Hen

    University of Southern California

  Authors

  • Itay Hen

    University of Southern California

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• Strain-induced two-step phase transition and polar-antipolar mode coupling stabilize robust ferroelectricity in thin-film hafnia

  ORAL

  March 9, 2023, 8:12 PM – March 9, 2023, 8:24 PM

  Publication: S. Zhou, J. Zhang, A. M. Rappe, Science Advances, 2022, accepted.

  Presenters

  • songsong zhou

    University of Pennsylvania

  Authors

  • songsong zhou

    University of Pennsylvania

  • Jiahao Zhang

    University of Pennsylvania

  • Andrew M Rappe

    University of Pennsylvania

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• A Computational Investigation of the Barium Titanate Surface Interactions with Tert-Butylphosphonic Acid

  ORAL

  March 9, 2023, 8:24 PM – March 9, 2023, 8:36 PM

  Presenters

  • Cedar Turek

    Harvey Mudd College

  Authors

  • Jessica Marvin

    Harvey Mudd College

  • Erina Iwasa

    Harvey Mudd College

  • Cedar Turek

    Harvey Mudd College

  • Nilay Pangrekar

    Harvey Mudd Collge

  • Whitney C Fowler

    The University of Chicago

  • Renee M Van Ginhoven

    Air Force Research Laboratory

  • Todd Monson

    Sandia National Laboratories

  • James Nicholson

    Harvey Mudd College

  View abstract →

• Theory of excitonic topological order in imbalanced electron-hole bilayers

  ORAL

  March 9, 2023, 8:36 PM – March 9, 2023, 8:48 PM

  Publication: Excitonic topological order in imbalanced electron-hole bilayers (under peer review)

  Presenters

  • Rui Wang

    Nanjing Univ

  Authors

  • Rui Wang

    Nanjing Univ

  View abstract →