A Simple, Exact Density-Functional-Theory Embedding Scheme

Frederick R. Manby, Martina Stella, Jason D. Goodpaster, Thomas F. Miller

Research output: Contribution to journalArticle (Academic Journal)peer-review

205 Citations (Scopus)

Abstract

Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods, various groups have devised DFT-in-DFT methods that are equivalent to Kohn-Sham (KS) theory on the whole system. This being the case, we note that a very considerable simplification arises from doing KS theory instead. We then describe embedding schemes that enforce Pauli exclusion via a projection technique, completely avoiding numerically demanding OEP calculations illustrative applications are presented using DFT-in-DFT, wave-function-in-DFT, and wave-function-in-Hartree-Fock embedding, and using an embedded many body expansion.

Original languageEnglish
Pages (from-to)2564-2568
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume8
Issue number8
DOIs
Publication statusPublished - Aug 2012

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