Christian F. A. Negre

Machine-learned, finite temperature Fermi-operator expansions suitable for GPUs and AI-hardware

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 observation that the electronic structure problem, as formulated through a recursive SP2 expansion, can b...

Modeling Reactions on the Solid–Liquid Interface with Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics

Abstract We present a series of simulations of the oxygen reduction reaction (ORR) using a novel framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of quantum-mechanical extended Lagrangian Born–Oppenheimer molecular dynam...