Poster Session III: Computational Physics (10:00AM-1:00PM MT)

Presentations

• Hydrogen Storage in Medium and High-Entropy Alloys via Neural Network Potentials

  POSTER

  Publication: Not Yet, in progress

  Presenters

  • Lukman O Agbolade

    • University of Central Florida

  Authors

  • Lukman O Agbolade

    • University of Central Florida

  • Johnathan von der Heyde

    • University of Central Florida

  • Walter Malone

    • Department of Physics, Tuskegee University, Tuskegee, AL

  • Abdelkader Kara

    • University of Central Florida

  View abstract →

• Quantum-Classical Modeling of Charge Density Wave Dynamics in Correlated Materials

  POSTER

  Presenters

  • Luis Alejandro A Sierra Ossa

    • Northwestern University

  Authors

  • Luis Alejandro A Sierra Ossa

    • Northwestern University

  • Roel Tempelaar

    • Northwestern University

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Monte Carlo Study of 2D Magnets

  POSTER

  Presenters

  • Fred Sun

    • BASIS Independent Silicon Valley

  Authors

  • Fred Sun

    • BASIS Independent Silicon Valley

  • Jia-An Yan

    • Towson Uninversity

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• Resolving Overlapping Fluorescence Spectra in FIR Thermometry Using Monte Carlo-Based Mixture Modeling

  POSTER

  Presenters

  • Nabin Chapagain

    • University of Texas at Arlington

  Authors

  • Nabin Chapagain

    • University of Texas at Arlington

  • Madhab Pokhrel

    • University of Texas Rio Grande Valley

  • Amir Shahmoradi

    • University of Texas at Arlington

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• Time-domain Adjoint Method for Energy and Signal Routing in Complex Coupled Systems

  POSTER

  Presenters

  • Hoyeong Kwon

    • Wesleyan University

  Authors

  • Hoyeong Kwon

    • Wesleyan University

  • Tsampikos Kottos

    • Wesleyan University

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• Nested projector-based quantum embedding and downfolding techniques for quantum chemistry applications in near-term quantum computing devices

  POSTER

  Presenters

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  Authors

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  • Nicholas P Bauman

    • Pacific Northwest National Laboratory

  • Ajay Panyala

    • Pacific Northwest National Laboratory

  • Muqing Zheng

    • Pacific Northwest National Laboratory
    • Pacific Northwest National Laboratory (PNNL)

  • Meng Wang

    • The University of British Columbia
    • University of British Columbia
    • Pacific Northwest National Lab

  • Karol Kowalski

    • Pacific Northwest National Lab
    • Pacific Northwest National Laboratory
    • PNNL

  • Niri Govind

    • Pacific Northwest National Laboratory
    • Pacific Northwest National Laboratory (PNNL)
    • PNNL

  • Ang Li

    • Pacific Northwest National Laboratory
    • Pacific Northwest National Lab
    • Pacific Northwest National Laboratory (PNNL)

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Spin Dynamics in Open Quantum Systems: A DLvN-TDDFT Approach

  POSTER

  Publication: Kashinath T. Chavan, Oded Hod, and Juan E. Peralta, "Theoretical framework, implementation, and applications of spin dynamics in open magnetic quantum systems" under preparation (2025).

  Presenters

  • Kashinath T Chavan

    • Central Michigan University

  Authors

  • Kashinath T Chavan

    • Central Michigan University

  • Oded Hod

    • Tel Aviv University

  • Juan E Peralta

    • Central Michigan University
    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

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• Influence of Defect Dynamics on Lattice Distortion and Mechanical Behavior in High Entropy Carbides (HECs) Using First Principles Study

  POSTER

  Presenters

  • Rachel Runge

    • Gordon College

  Authors

  • Rachel Runge

    • Gordon College

  • Mina Lim

    • Gordon College

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• Theoretical Investigation of Supported MnO Clusters and Monolayer on Graphene and h-BN monolayer.

  POSTER

  Presenters

  • Pedro M Portugal

    • Michigan Technological University

  Authors

  • Pedro M Portugal

    • Michigan Technological University

  • Ravindra Pandey

    • Michigan Technological University

  • Anil Kumar Kandalam

    • West Chester University

  • Rodrigo G Amorim

    • Universidade Federal Fluminense

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• Atomistic simulation study of Mechanical Properties of Polymer reinforced nano composites at high Nano-filler content.

  POSTER

  Presenters

  • Joaquin Cabanyes

    • Loyola Marymount University

  Authors

  • Joaquin Cabanyes

    • Loyola Marymount University

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• Emergent Spectral Features from Efficient Real-Time Simulations of Non-Equilibrium Green's Functions

  POSTER

  Presenters

  • Michael A Kurniawan

    • University of California, Santa Barbara

  Authors

  • Michael A Kurniawan

    • University of California, Santa Barbara

  • Melissa R Lambert

    • University of California, Santa Barbara

  • Thomas J Blommel

    • University of California, Santa Barbara

  • Vojtech Vlcek

    • University of California, Santa Barbara

  • Annabelle L Canestraight

    • University of California, Santa Barbara

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• Electron Transport Beyond Meir–Wingreen: Many-Body Interactions in a Non-Proportional Coupling Regime

  POSTER

  Presenters

  • Washington F dos Santos

    • Instituto de Física Teórica, Sao Paulo State University

  Authors

  • Felippe Amorim

    • Instituto de Física Teórica, Sao Paulo State University

  • Washington F dos Santos

    • Instituto de Física Teórica, Sao Paulo State University

  • Caio H Lewenkopf

    • Universidade Federal do Rio de Janeiro

  • Alexandre R Rocha

    • Instituto de Física Teórica, Sao Paulo State University
    • Institute of Theoretical Physics

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• Correlated Spectra from Time-Linear Nonequilibrium GW Calculations

  POSTER

  Publication: Erik Schroedter, Jan-Philip Joost, Vojtech Vlcek, Michael Bonitz (to be submitted)

  Presenters

  • Erik Schroedter

    • Kiel University

  Authors

  • Erik Schroedter

    • Kiel University

  • Jan-Philip Joost

    • Kiel University

  • Vojtech Vlcek

    • University of California, Santa Barbara

  • Michael Bonitz

    • Kiel University
    • University Kiel

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• BEAST: Beyond-DFT Electrochemistry with Accelerated and Solvated Techniques

  POSTER

  Publication: DOIs: 10.1021/acs.jctc.4c01276, 10.1063/5.0223792, 10.1021/acs.jpcc.4c06826; other papers are planned and will likely be ready by the meeting.

  Presenters

  • Derek W Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)
    • National Renewable Energy Laboratory

  Authors

  • Derek W Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)
    • National Renewable Energy Laboratory

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  • Christopher Sutton

    • University of South Carolina

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Charles Musgrave

    • University of Utah

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• Spatial Conductivity Mapping for Identifying Electronically Active Regions in Materials

  POSTER

  Presenters

  • Kishor Nepal

    • Ohio University

  Authors

  • Kishor Nepal

    • Ohio University

  • Kashi N Subedi

    • Los Alamos National Laboratory

  • David A Drabold

    • Ohio University

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• An Agentic AI Framework for Automated DFT Workflows

  POSTER

  Presenters

  • Nathaniel M Vegh

    • McGill University
    • McGill University, Nanoacademic Technologies Inc.

  Authors

  • Nathaniel M Vegh

    • McGill University
    • McGill University, Nanoacademic Technologies Inc.

  • Yu Zhu

    • Nanoacademic Technologies Inc.

  • Pericles Philippopoulos

    • Nanoacademic Technologies Inc.

  • Raphaël J Prentki

    • Nanoacademic Technologies Inc.

  • Wangting Zhang

    • Nanoacademic Technologies Inc.

  • Félix Beaudoin

    • Nanoacademic Technologies Inc.

  • Hong Guo

    • McGill University

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Defect-Driven Polaron Localization in π-Conjugated Systems: The Role of Spatial Correlation and Coulomb Binding

  POSTER

  Publication: 1. Manuscript accepted in Journal of Chemical Theory and Computation
  2. Preprint version 1: https://doi.org/10.26434/chemrxiv-2025-491wk
  3. Preprint version 2: https://doi.org/10.26434/chemrxiv-2025-491wk-v2

  Presenters

  • Abhradeep Sarkar

    • North Carolina State University

  Authors

  • Abhradeep Sarkar

    • North Carolina State University

  • Amiya Paul

    • North Carolina State University

  • Raja Ghosh

    • North Carolina State University

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• First principles insights into the conversion between A-type and B-type G centers in silicon

  POSTER

  Presenters

  • Jordan Chapman

    • Virginia Tech National Security Institute

  Authors

  • Jordan Chapman

    • Virginia Tech National Security Institute

  • Vsevolod M Ivanov

    • Virginia Tech

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• Polarizability of Multi-layer GaSe and Its Heterostructures: A Theoretical Study

  POSTER

  Presenters

  • Mukesh K. Choudhary

    • Michigan Technological University

  Authors

  • Mukesh K. Choudhary

    • Michigan Technological University

  • Ravindra Pandey

    • Michigan Technological University

  • Shashi P Karna

    • US Army Research Lab Aberdeen

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• Finding the arrival times of toroidal magnetic clouds from solar active regions to Earth's orbit

  POSTER

  Publication: [1] Romashets E. et al. 2025, JASTP, 267, 106416. doi.org/10.1016/j.jastp.2024.106416

  Presenters

  • Cristian Bahrim

    • Lamar University

  Authors

  • Cristian Bahrim

    • Lamar University

  • Evgeny Romashets

    • Lamar University

  • Marek Vandas

    • Astronomical Institute of the Czech Academy of Sciences, Prague

  • Talon Weaver

    • Dashiell Corporation, Beaumont-Port Arthur, Texas

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• Kinetics of Peierls dimerization transition: Machine learning force-field approach

  POSTER

  Presenters

  • Ho Jang

    • University of Virginia

  Authors

  • Ho Jang

    • University of Virginia

  • Yang Yang

    • University of Virginia

  • Gia-Wei Chern

    • University of Virginia

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Modeling and Simulation of Plasma Induced Anisotropic Etching in Molybdenum Disulfide Using MATLAB

  POSTER

  Presenters

  • Jonah E Trevino

    • St. Mary's University

  Authors

  • Jonah E Trevino

    • St. Mary's University

  • Richard L Cardenas

    • St. Mary's University

  View abstract →

• Numerical Analysis of Bound States in the One-Dimensional Finite Potential Well

  POSTER

  Presenters

  • Seungmo Kim

    • Diablo Valley College

  Authors

  • Seungmo Kim

    • Diablo Valley College

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• QuantumToolbox.jl: An efficient Julia framework for simulating open quantum systems

  POSTER

  Presenters

  • Alberto Mercurio

    • Ecole Polytechnique Fédérale de Lausanne

  Authors

  • Alberto Mercurio

    • Ecole Polytechnique Fédérale de Lausanne

  • Yi-Te Huang

    • National Cheng Kung University

  • Li-Xun Cai

    • National Cheng Kung University

  • Yueh-Nan Chen

    • National Cheng Kung University

  • Vincenzo Savona

    • Federal Institute of Technology (EPFL)
    • Ecole Polytechnique Fèdèrale de Lausanne
    • Ecole Polytechnique Federale de Lausanne
    • Ecole Polytechnique Fédérale de Lausanne

  • Franco Nori

    • RIKEN, Saitama, Japan; U. of Michigan, Ann Arbor, USA
    • Quantum Computing Center, RIKEN, Saitama, Japan; Physics Department, The University of Michigan, Ann Arbor, USA
    • RIKEN

  View abstract →

• An Exploration of Electrodynamics, Quantum Mechanics, and Particle Physics without Point Particles

  POSTER

  Presenters

  • William B. Maier

    • The Naval Postgraduate School (retired)

  Authors

  • William B. Maier

    • The Naval Postgraduate School (retired)

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• Efficient spin Hall conductivity calculations without wannierization using local Berry phase approach

  POSTER

  Presenters

  • Fumiyuki Ishii

    • Kanazawa University

  Authors

  • Sota Yamate

    • Kanazawa University

  • Naoya Yamaguchi

    • Kanazawa University

  • Fumiyuki Ishii

    • Kanazawa University

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• Linking Solvent Structure to Ionic Memory: AIMD/DFT of Crown-Ether Release Dynamics

  POSTER

  Presenters

  • Kaiyang Wang

    • MIT

  Authors

  • Kaiyang Wang

    • MIT

  • jingjie yeo

    • Cornell University

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• Abstract Withdrawn

  POSTER · Withdrawn

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• Self-consistent GW theory for superconductivity in SrTiO3

  POSTER

  Presenters

  • Zhi-Hao Cui

    • Columbia University

  Authors

  • Zhi-Hao Cui

    • Columbia University

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• First Principles Investigation of Rare Earth Decorated Benzene Complexes

  POSTER

  Presenters

  • Nayana Suresh Palaparambil

    • Michigan Technological University

  Authors

  • Nayana Suresh Palaparambil

    • Michigan Technological University

  • Anil Kumar Kandalam

    • West Chester University

  • Ravindra Pandey

    • Michigan Technological University

  • Shashi P Karna

    • US Army Research Lab Aberdeen

  View abstract →