Fock-matrix corrections in density functional theory and use in embedded mean-field theory

Kaito Miyamoto, Thomas F. Miller, Frederick R. Manby*

*Corresponding author for this work

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

13 Citations (Scopus)
261 Downloads (Pure)

Abstract

We introduce Fock-corrected density functional theory (FCDFT), a semiempirical minimal-basis method part way between density-functional tight binding (DFTB) and DFT. FCDFT contains DFTB-like Fock-matrix contributions calculated using simple pairwise formulas and Slater-Koster transformations, but it also contains the full Kohn-Sham treatment of Coulombic electrostatics. The resulting method is better suited than either minimal-basis DFT or DFTB for modeling the low-level subsystem in embedded mean-field theory (EMFT), improving upon the former by correcting for basis-set incompleteness and upon the latter by properly accounting for electrostatics. EMFT calculations using DFT-in-FCDFT have much smaller errors in orbital energies, dipole moments, and reaction energies than our previous DFT-in-DFT calculations.

Original languageEnglish
Pages (from-to)5811-5822
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume12
Issue number12
DOIs
Publication statusPublished - 17 Oct 2016

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