3 papers
quant-ph2026
Machine-learned, finite temperature Fermi-operator expansions suitable for GPUs and AI-hardware
Stanislaw Kowalski, Christian F. A. Negre, Anders M. N. Niklasson +2
We present several finite-temperature recursive Fermi-operator expansion schemes based on the second-order spectral projection (SP2) method. Our approach builds on a previous obser…
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
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…