Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

Abstract

We present a strategy for the development of electron-proton density functionals in multicomponent density functional theory, treating electrons and selected nuclei quantum mechanically without the Born-Oppenheimer approximation. An electron-proton functional is derived using an explicitly correlated electron-proton pair density. This functional provides accurate hydrogen nuclear densities, thereby enabling reliable calculations of molecular properties. This approach is potentially applicable to relatively large molecular systems with key hydrogen nuclei treated quantum mechanically.