Machine learning the Hohenberg-Kohn map for molecular excited states.

ABSTRACT: The Hohenberg-Kohn theorem of density-functional theory establishes the existence of a bijection between the ground-state electron density and the external potential of a many-body system. This guarantees a one-to-one map from the electron density to all observables of interest including electronic excited-state energies. Time-Dependent Density-Functional Theory (TDDFT) provides one framework to resolve this map; however, the approximations inherent in practical TDDFT calculations, together with their computational expense, motivate finding a cheaper, more direct map for electronic excitations. Here, we show that determining density and energy functionals via machine learning allows the equations of TDDFT to be bypassed. The framework we introduce is used to perform the first excited-state

SUBMITTER: Bai Y 

PROVIDER: S-EPMC9672065 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature