Computational Methods for Statistical Mechanics II
FOCUS · Z60 · ID: 2155714
Presentations
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Information-theoretic approaches to calculating thermodynamic entropy
ORAL · Invited
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Publication: Y. Huang and M. Widom, "Vibrational entropy of crystalline solids from covariance of atomic displacements", Entropy 24 (2022) 618
Y. Huang, M. Widom and M.C. Gao, "Ab-initio free energies of liquid metal alloys: application to the phase diagrams of Li-Na and K-Na", Phys. Rev. Materials 6 (2022) 013802
M.C. Gao and M. Widom, "Information entropy of liquid metals", J. Phys. Chem. B 122 (2018) 3550-3555
M. Widom, "Entropy and diffuse scattering: comparison of NbTiVZr and CrMoNbV", Met. Mat. Trans. A 47 (2016) 3306-11Presenters
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Michael Widom
Carnegie Mellon University
Authors
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Michael Widom
Carnegie Mellon University
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Free energy of the order-disorder phase transition in FeV from molecular dynamics
ORAL
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Presenters
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BIMAL K C
University of Texas at El Paso
Authors
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BIMAL K C
University of Texas at El Paso
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Cesar Diaz-Caraveo
The Univerity of Texas at El Paso
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Jorge A Munoz
University of Texas at El Paso
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Thermodynamic Integration Using Interatomic Force Constants without Molecular Dynamics
ORAL
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Presenters
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Junsoo Park
NASA Ames Research Center
Authors
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Junsoo Park
NASA Ames Research Center
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Zhigang Wu
NASA Ames Research Center
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John W Lawson
NASA Ames Research Center
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Anansi: Progress Towards Developing a Highly Extensible High Performance Computing Molecular Dynamics Code Based on Generic Design Patterns
ORAL
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Publication: Anansi: Progress Towards Developing a Highly Extensible High Performance Computing Molecular Dynamics Code Based on Generic Design Patterns (To be published when a fully functional Anansi version is completed)
Presenters
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Arnold N Tharrington
Oak Ridge National Laboratory
Authors
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Arnold N Tharrington
Oak Ridge National Laboratory
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Analyzing Dielectric Constants and Electrostatic Energies of Ionic Liquids: Mean-Field Theory and Stockmayer Fluid Simulation
ORAL
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Presenters
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Siddharth S Karkhanis
Michigan Technological University
Authors
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Siddharth S Karkhanis
Michigan Technological University
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Issei Nakamura
Michigan Technological University
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A Novel High-Performance Framework for Concurrent Continuum-Atomistic Simulations
ORAL
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Presenters
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Tim Linke
University of California, Davis
Authors
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Tim Linke
University of California, Davis
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Dane M Sterbentz
Lawrence Livermore National Laboratory
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Jonathan L Belof
Lawrence Livermore National Laboratory
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Jean-Pierre Delplanque
University of California, Davis
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Dimensional Reduction and Commensurate-Incommensurate Magnetic Order Transition in FeI<sub>2</sub>
ORAL
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Presenters
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Ying Wai Li
Los Alamos National Laboratory, los alamos national laboratory
Authors
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Ying Wai Li
Los Alamos National Laboratory, los alamos national laboratory
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Matthew S Wilson
Los Alamos National Laboratory
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Kipton Barros
Los Alamos National Lab
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Martin P Mourigal
Georgia Tech, Georgia Institute of Technology
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Cristian D Batista
University of Tennessee
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Xiaojian Bai
Louisiana State University
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Surface Phase Diagrams from Nested Sampling
ORAL
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Publication: Yang, M., Pártay, L. B., & Wexler, R. B. (2023). Surface Phase Diagrams from Nested Sampling. arXiv:2308.08509.
Presenters
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Mingrui Yang
Washington University in St. Louis
Authors
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Mingrui Yang
Washington University in St. Louis
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Livia B Pártay
University of Warwick
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Robert B Wexler
Washington University in St. Louis
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Machine learning structural phases of a flexible Stockmayer polymer
ORAL
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Presenters
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Dilina Perera
University of North Georgia
Authors
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Dilina Perera
University of North Georgia
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Samuel D McAllister
University of North Georgia
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Thomas Vogel
Los Alamos National Laboratory
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Studying Interfacial Phenomena of Ionic Liquids Using Accurate Dynamics Coarse-Grained Models
ORAL
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Publication: T. D. Stoffel, J. B. Haskins, J. W. Lawson, and S. Markutsya. Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: [pyr14][TFSI] and [EMIM][BF4], J. Phys. Chem. B 2022, 126, 8, 1819–1829. https://doi.org/10.1021/acs.jpcb.1c08107
Presenters
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Sergiy Markutsya
St. Ambrose University
Authors
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Sergiy Markutsya
St. Ambrose University
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Tyler D Stoffel
Murray State University
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John W Lawson
NASA Ames Research Center
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Justin B Haskins
NASA Ames Research Center
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Accurate volume estimates for basins of attraction of jammed systems
ORAL
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Presenters
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Praharsh Suryadevara
New York University
Authors
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Praharsh Suryadevara
New York University
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Mathias Casiulis
New York University
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Stefano Martiniani
New York University
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Title: On-the-fly graph-theoretical basin generation method for kinetic Monte Carlo approaches
ORAL
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Presenters
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Md Mijanur Rahman
University of Montreal
Authors
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Md Mijanur Rahman
University of Montreal
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Assessing the Accuracy of Various Exchange-Correlation Functionals in Capturing Nuclear Quantum Effects on the Melting Point of Ice Ih
ORAL
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Presenters
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Yifan Li
Princeton University
Authors
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Yifan Li
Princeton University
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Bingjia Yang
Princeton University
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Chunyi Zhang
Princeton University
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Roberto Car
Princeton University
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