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

Presentations

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Publication: Not Yet, in progress

  Presenters

  • Lukman Agbolade

    • University of Central Florida

  Authors

  • Lukman Agbolade

    • University of Central Florida

  • Johnathan von der Heyde

  • Walter Malone

  • Abdelkader Kara

    • University of Central Florida

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Luis Alejandro Sierra Ossa

    • Northwestern University

  Authors

  • Luis Alejandro Sierra Ossa

    • Northwestern University

  • Roel Tempelaar

    • Northwestern University

  View abstract →

• Investigation of the Hubbard model with finite fermion projected entangled pair state

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Chihong Zhang

    • Zhejiang University

  Authors

  • Chihong Zhang

    • Zhejiang University

  • Haiqing Lin

  • Wen-Yuan Liu

    • Zhejiang University

  View abstract →

• Monte Carlo Study of 2D Magnets

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Fred Sun

    • BASIS Independent Silicon Valley

  Authors

  • Fred Sun

    • BASIS Independent Silicon Valley

  • Jia-An Yan

    • Towson University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Hoyeong Kwon

    • Wesleyan University

  Authors

  • Hoyeong Kwon

    • Wesleyan University

  • Tsampikos Kottos

    • Wesleyan University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  Authors

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  • Nicholas Bauman

  • Ajay Panyala

  • Muqing Zheng

  • Meng Wang

    • University of British Columbia

  • Karol Kowalski

    • Pacific Northwest National Laboratory

  • Niranjan Govind

    • Pacific Northwest National Laboratory (PNNL)

  • Ang Li

  View abstract →

• Simulating Hydrogen Adsorption Trends on Early Transition Metals with Neural Network Potentials

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Publication: https://doi.org/10.1016/j.actamat.2024.120237
  
  https://doi.org/10.1021/acs.jcim.3c00609
  
  https://doi.org/10.1039/D3CP06312G

  Presenters

  • Johnathan von der Heyde

    • University of Central Florida

  Authors

  • Johnathan von der Heyde

    • University of Central Florida

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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 Chavan

    • Central Michigan University

  Authors

  • Kashinath Chavan

    • Central Michigan University

  • Oded Hod

    • Tel Aviv University

  • Juan Peralta

    • Central Michigan University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Rachel Runge

    • Gordon College

  Authors

  • Rachel Runge

    • Gordon College

  • Mina Lim

    • Gordon College

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Pedro Portugal

    • Michigan Technological University

  Authors

  • Pedro Portugal

    • Michigan Technological University

  • Ravindra Pandey

    • Michigan Technological University

  • Anil Kandalam

    • West Chester University

  • Rodrigo Amorim

    • Universidade Federal Fluminense

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Joaquin Cabanyes

    • Loyola Marymount University

  Authors

  • Joaquin Cabanyes

    • Loyola Marymount University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Michael Kurniawan

    • University of California, Santa Barbara

  Authors

  • Michael Kurniawan

    • University of California, Santa Barbara

  • Rey Lambert

  • Thomas Blommel

    • University of California, Santa Barbara

  • Vojtech Vlcek

    • University of California, Santa Barbara

  • Annabelle Canestraight

    • University of California, Santa Barbara

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Washington dos Santos

    • Instituto de Física Teórica, Sao Paulo State University

  Authors

  • Felippe Amorim

  • Washington dos Santos

    • Instituto de Física Teórica, Sao Paulo State University

  • Caio Lewenkopf

    • Universidade Federal do Rio de Janeiro

  • Alexandre Rocha

  View abstract →

• Correlated Spectra from Time-Linear Nonequilibrium GW Calculations

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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

    • University Kiel

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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 Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)

  Authors

  • Derek Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  • Christopher Sutton

    • University of South Carolina

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Charles Musgrave

  View abstract →

• Spatial Conductivity Mapping for Identifying Electronically Active Regions in Materials

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Kishor Nepal

    • Ohio University

  Authors

  • Kishor Nepal

    • Ohio University

  • Kashi Subedi

    • Los Alamos National Laboratory

  • David Drabold

    • Ohio University

  View abstract →

• An Agentic AI Framework for Automated DFT Workflows

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Nathaniel Vegh

    • McGill University

  Authors

  • Nathaniel Vegh

    • McGill University

  • Yu Zhu

  • Pericles Philippopoulos

  • Raphaël Prentki

    • Nanoacademic Technologies Inc.

  • Wanting Zhang

  • Félix Beaudoin

  • Hong Guo

  View abstract →

• Computational Investigation of Polymer-Perovskite Interfacial Interactions for Energy Storage Applications: DFT Insights and Machine Learning Potential Assessment

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • AYUSH PANDEY

    • Indian Institute of Technology Roorkee

  Authors

  • AYUSH PANDEY

    • Indian Institute of Technology Roorkee

  • Abhishek Tewari

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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

  • Raja Ghosh

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Jordan Chapman

    • Virginia Tech National Security Institute

  Authors

  • Jordan Chapman

    • Virginia Tech National Security Institute

  • Vsevolod Ivanov

    • Virginia Tech

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Mukesh K. Choudhary

    • Michigan Technological University

  Authors

  • Mukesh K. Choudhary

    • Michigan Technological University

  • Ravindra Pandey

    • Michigan Technological University

  • Shashi Karna

    • US Army Research Lab Aberdeen

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  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

  • Marek Vandas

  • Talon Weaver

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Ho Jang

    • University of Virginia

  Authors

  • Ho Jang

    • University of Virginia

  • Yang Yang

    • University of Virginia

  • Gia-Wei Chern

    • University of Virginia

  View abstract →

• Accurate ground state and realt-time simulation of (2+1)D lattice gauge theory with gauge-invariant tensor networks

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Publication: Physical Review Letters 135,130401 (2025)

  Presenters

  • Wen-Yuan Liu

    • Zhejiang University

  Authors

  • Wen-Yuan Liu

    • Zhejiang University

  • Yantao Wu

  View abstract →

• Simulating real-time dynamics with projected entangled-pair state for quantum lattice models

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Tiantian Li

    • Zhejiang University

  Authors

  • Tiantian Li

    • Zhejiang University

  • Wen-Yuan Liu

    • Zhejiang University

  • Haiqing Lin

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Jonah Trevino

    • St. Mary’s University

  Authors

  • Jonah Trevino

    • St. Mary’s University

  • Richard Cardenas

    • St. Mary’s University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Seungmo Kim

    • Diablo Valley College

  Authors

  • Seungmo Kim

    • Diablo Valley College

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Alberto Mercurio

    • Ecole Polytechnique Fédérale de Lausanne

  Authors

  • Alberto Mercurio

    • Ecole Polytechnique Fédérale de Lausanne

  • Yi-Te Huang

  • Li-Xun Cai

  • Yueh-Nan Chen

  • Vincenzo Savona

  • Franco Nori

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • William Maier

    • The Naval Postgraduate School (retired)

  Authors

  • William Maier

    • The Naval Postgraduate School (retired)

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Fumiyuki Ishii

    • Kanazawa University

  Authors

  • Sota Yamate

    • Kanazawa University

  • Naoya Yamaguchi

    • Kanazawa University

  • Fumiyuki Ishii

    • Kanazawa University

  View abstract →

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

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Kaiyang Wang

    • MIT

  Authors

  • Kaiyang Wang

    • MIT

  • jingjie yeo

    • Cornell University

  View abstract →

• Autonomous Control of Local Pairing in Strongly Correlated Quantum Systems

  Poster-In-person · Withdrawn

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Publication: Comparative Analysis of Autonomous and Systematic Control Strategies for Hole-Doped Hubbard Clusters: Reinforcement Learning versus Physics-Guided Design, submitted to Applied Physics Letters – Special Topics.

  Presenters

  • Kalum Palandage

    • Trinity College, Hartford CT

  Authors

  • Kalum Palandage

    • Trinity College, Hartford CT

  View abstract →

• Self-consistent GW theory for superconductivity in SrTiO3

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Zhi-Hao Cui

    • Columbia University

  Authors

  • Zhi-Hao Cui

    • Columbia University

  View abstract →

• First Principles Investigation of Rare Earth Decorated Benzene Complexes

  Poster-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:00 AM

  Presenters

  • Nayana Suresh Palaparambil

    • Michigan Technological University

  Authors

  • Nayana Suresh Palaparambil

    • Michigan Technological University

  • Anil Kandalam

    • West Chester University

  • Ravindra Pandey

    • Michigan Technological University

  • Shashi Karna

    • US Army Research Lab Aberdeen

  View abstract →