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.comp-ph2025
GPU-Accelerated Charge-Equilibration for Shadow Molecular Dynamics in Python
Mehmet Cagri Kaymak, Nicholas Lubbers, Christian F. A. Negre +2
With recent advancements in machine learning for interatomic potentials, Python has become the go-to programming language for exploring new ideas. While machine-learning potentials…