Skip to content

A Simple, Exact Density-Functional-Theory Embedding Scheme

Research output: Contribution to journalArticle

Standard

A Simple, Exact Density-Functional-Theory Embedding Scheme. / Manby, Frederick R.; Stella, Martina; Goodpaster, Jason D.; Miller, Thomas F.

In: Journal of Chemical Theory and Computation, Vol. 8, No. 8, 08.2012, p. 2564-2568.

Research output: Contribution to journalArticle

Harvard

Manby, FR, Stella, M, Goodpaster, JD & Miller, TF 2012, 'A Simple, Exact Density-Functional-Theory Embedding Scheme' Journal of Chemical Theory and Computation, vol. 8, no. 8, pp. 2564-2568. https://doi.org/10.1021/ct300544e

APA

Manby, F. R., Stella, M., Goodpaster, J. D., & Miller, T. F. (2012). A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation, 8(8), 2564-2568. https://doi.org/10.1021/ct300544e

Vancouver

Manby FR, Stella M, Goodpaster JD, Miller TF. A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation. 2012 Aug;8(8):2564-2568. https://doi.org/10.1021/ct300544e

Author

Manby, Frederick R. ; Stella, Martina ; Goodpaster, Jason D. ; Miller, Thomas F. / A Simple, Exact Density-Functional-Theory Embedding Scheme. In: Journal of Chemical Theory and Computation. 2012 ; Vol. 8, No. 8. pp. 2564-2568.

Bibtex

@article{3c1249fbbe614d359a96672c6ae97c8c,
title = "A Simple, Exact Density-Functional-Theory Embedding Scheme",
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.",
author = "Manby, {Frederick R.} and Martina Stella and Goodpaster, {Jason D.} and Miller, {Thomas F.}",
year = "2012",
month = "8",
doi = "10.1021/ct300544e",
language = "English",
volume = "8",
pages = "2564--2568",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "8",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - A Simple, Exact Density-Functional-Theory Embedding Scheme

AU - Manby, Frederick R.

AU - Stella, Martina

AU - Goodpaster, Jason D.

AU - Miller, Thomas F.

PY - 2012/8

Y1 - 2012/8

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84865073561&partnerID=8YFLogxK

U2 - 10.1021/ct300544e

DO - 10.1021/ct300544e

M3 - Article

VL - 8

SP - 2564

EP - 2568

JO - Journal of Chemical Theory and Computation

T2 - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 8

ER -