Self-Attractive Hartree partitioning for density-based embedding

Abstract

In the Self-Attractive Hartree (SAH) decompn. scheme electron d. is partitioned into smooth fragments that are localized in space. This is achieved by solving a set of coupled Kohn-Sham-like equations. The effective potential contains a self-attractive term which drives the electron localization and a global potential enforcing the total d. constraint. The solns. of SAH equations are by construction v-representable and correspond well with chem. intuition about bonding patterns in mols. The properties of SAH fragments make them an attractive basis for development of subsystem and embedding electronic structure methods. We will present recent applications within the many-pair expansion (MPE) method and discuss possible extensions.

Additional details