Conference paper
Correcting DFT errors through v-representable density partitioning
The recently introduced Self-Attractive Hartree (SAH) decomposition is a method to partition electron density into smooth localized fragments. The fragment densities are obtained through a regularized maximization of self-repulsion. The resulting set of eigenvalue equations resembles Kohn-Sham equations for electrons experiencing self-attractive Hartree potential and external potential common for all fragments.
Ground-state solutions of these equations are by construction v-representable and effectively visualize bonding patterns in molecular systems. We show how these smooth density fragments can be used to correct errors of approximate density functionals like self-interaction or missing van der Waals interactions.
To this end we introduce the many-pair expansion (MPE), which is a systematically improvable correction scheme converging to the exact energy. Possible applications in density embedding approaches and orbital-free DFT are also discussed.
Language: | English |
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Year: | 2019 |
Proceedings: | 256th ASC National Meeting |
ISSN: | 00657727 |
Types: | Conference paper |
ORCIDs: | de Silva, Piotr |