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Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory

Miyamoto, Kaito and Miller, Thomas F., III and Manby, Frederick R. (2016) Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory. Journal of Chemical Theory and Computation, 12 (12). pp. 5811-5822. ISSN 1549-9618. http://resolver.caltech.edu/CaltechAUTHORS:20170103-123222046

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/acs.jctc.6b00685DOIArticle
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00685PublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/acs.jctc.6b00685PublisherSupporting Information
ORCID:
AuthorORCID
Miller, Thomas F., III0000-0002-1882-5380
Manby, Frederick R.0000-0001-7611-714X
Additional Information:© 2016 American Chemical Society. Received: July 11, 2016; Published: October 17, 2016. K.M. acknowledges the support of Toyota Central R&D Laboratories, Inc. T.F.M. acknowledges support from the Office of Naval Research (ONR) under Grant No. N00014-16-1-2761 and by the U.S. Army Research Laboratory under Grant No. W911NF-12-2-0023. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
Toyota Central R&D Laboratories, Inc.UNSPECIFIED
Office of Naval Research (ONR)N00014-16-1-2761
Army Research Office (ARO)W911NF-12-2-0023
Record Number:CaltechAUTHORS:20170103-123222046
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20170103-123222046
Official Citation:Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory Kaito Miyamoto, Thomas F. Miller, III, and Frederick R. Manby Journal of Chemical Theory and Computation 2016 12 (12), 5811-5822 DOI: 10.1021/acs.jctc.6b00685
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73176
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:03 Jan 2017 20:53
Last Modified:19 Sep 2017 16:35

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