Neural network approximation of regularized density functionals

arXiv (Cornell University)

Abstract

We study neural-network approximation of density functionals in a Banach-space setting. Since the exact continuum functionals are discontinuous in the natural density topology, we apply $p$-Moreau-Yosida regularization. We construct finite-rank ReLU networks that preserve convexity and nonnegativity, lie below the regularized functional, and approximate it uniformly on compact sets. For energies obtained by minimization over compact density sets, we account exactly for the energy shift caused by regularization and bound the remaining error by the localization on these compact sets and network approximation errors. We apply this framework to canonical and grand-canonical density-functional theory at fixed particle number and fixed mean particle number, respectively. We obtain uniform energy convergence on norm-compact classes of external potentials, including molecular Coulomb potentials. We illustrate our results through numerical experiments on a simple model system.

Authors 1

1. Andre Laestadius

   University of Oslo · OsloMet – Oslo Metropolitan University

   Affiliation as printed

   Department of Computer Science , Oslo Metropolitan University , Norway

   Hylleraas Centre for Quantum Molecular Sciences , Department of Chemistry , University of Oslo , Norway