3 papers
physics.chem-ph2026
SEDACS: A Scalable Framework for Complex Chemistry Simulations
Cheng-Han Li, Joshua Finkelstein, Maksim Kulichenko +5
Graph-based linear-scaling electronic-structure theory provides a scalable framework for parallel quantum-mechanical molecular dynamics (QMD) simulations by exploiting the nearsigh…
physics.chem-ph2025
Shadow Molecular Dynamics for Flexible Multipole Models
Rae A. Corrigan Grove, Robert Stanton, Michael E. Wall +1
Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. While previous imple…
physics.chem-ph2025
Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
Rae A. Corrigan Grove, Kevin G. Kleiner, Joshua Finkelstein +5
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based mole…