A Reduced Order Model approach for First-Principles Molecular Dynamics Computations
arXiv:2602.22390v1 Announce Type: new Abstract: To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit optimization of electronic wavefunctions. We sample a priori representative atomic configurations and construct a low-dimensional basis that efficiently approximates the electronic structure subspace. Subsequently, we employ this reduced basis in a direct solver for the electronic single particle density matrix, thereby enabling […]