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Exchange and correlation in density functional theory and quantum chemistry

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Exchange and correlation in density functional theory and quantum chemistry. / Peach, Michael J. G.; Tozer, David J.; Handy, Nicholas C.
In: International Journal of Quantum Chemistry, Vol. 111, No. 3, 03.2011, p. 563-569.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Peach, MJG, Tozer, DJ & Handy, NC 2011, 'Exchange and correlation in density functional theory and quantum chemistry', International Journal of Quantum Chemistry, vol. 111, no. 3, pp. 563-569. https://doi.org/10.1002/qua.22442

APA

Peach, M. J. G., Tozer, D. J., & Handy, N. C. (2011). Exchange and correlation in density functional theory and quantum chemistry. International Journal of Quantum Chemistry, 111(3), 563-569. https://doi.org/10.1002/qua.22442

Vancouver

Peach MJG, Tozer DJ, Handy NC. Exchange and correlation in density functional theory and quantum chemistry. International Journal of Quantum Chemistry. 2011 Mar;111(3):563-569. doi: 10.1002/qua.22442

Author

Peach, Michael J. G. ; Tozer, David J. ; Handy, Nicholas C. / Exchange and correlation in density functional theory and quantum chemistry. In: International Journal of Quantum Chemistry. 2011 ; Vol. 111, No. 3. pp. 563-569.

Bibtex

@article{3cc02d73ed8d409c82debaabb5186020,
title = "Exchange and correlation in density functional theory and quantum chemistry",
abstract = "The nature of exchange, dynamic correlation (DC) and left-right correlation (LRC) is considered in density functional theory and wavefunction-based quantum chemistry. The presence of LRC in approximate exchange density functionals is highlighted and the separation of LRC and DC is considered. For H2, the Heitler-London approach is shown to include the essential elements of exchange and LRC. The arguments are illustrated by a comparison of Gaussian orbital s-optimised Heitler-London and OPTX potential energy curves. They agree well near equilibrium, but differ at large distances due to the inability of the OPTX form to describe the dissociation process. LRC and DC values determined using the two approaches are compared. The influence of higher angular momentum functions in the Heitler-London approach is then investigated (commonly called self-consistent valence bond); the agreement with OPTX degrades, leading to a larger value of LRC and a smaller value of DC at H(2) equilibrium. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 563-569, 2011",
keywords = "ORBITALS, APPROXIMATION, molecular dissociation, HYDROGEN MOLECULE, density functional theory, exchange correlation, quantum chemistry, HARTREE-FOCK, CORRELATION-ENERGY",
author = "Peach, {Michael J. G.} and Tozer, {David J.} and Handy, {Nicholas C.}",
year = "2011",
month = mar,
doi = "10.1002/qua.22442",
language = "English",
volume = "111",
pages = "563--569",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "3",

}

RIS

TY - JOUR

T1 - Exchange and correlation in density functional theory and quantum chemistry

AU - Peach, Michael J. G.

AU - Tozer, David J.

AU - Handy, Nicholas C.

PY - 2011/3

Y1 - 2011/3

N2 - The nature of exchange, dynamic correlation (DC) and left-right correlation (LRC) is considered in density functional theory and wavefunction-based quantum chemistry. The presence of LRC in approximate exchange density functionals is highlighted and the separation of LRC and DC is considered. For H2, the Heitler-London approach is shown to include the essential elements of exchange and LRC. The arguments are illustrated by a comparison of Gaussian orbital s-optimised Heitler-London and OPTX potential energy curves. They agree well near equilibrium, but differ at large distances due to the inability of the OPTX form to describe the dissociation process. LRC and DC values determined using the two approaches are compared. The influence of higher angular momentum functions in the Heitler-London approach is then investigated (commonly called self-consistent valence bond); the agreement with OPTX degrades, leading to a larger value of LRC and a smaller value of DC at H(2) equilibrium. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 563-569, 2011

AB - The nature of exchange, dynamic correlation (DC) and left-right correlation (LRC) is considered in density functional theory and wavefunction-based quantum chemistry. The presence of LRC in approximate exchange density functionals is highlighted and the separation of LRC and DC is considered. For H2, the Heitler-London approach is shown to include the essential elements of exchange and LRC. The arguments are illustrated by a comparison of Gaussian orbital s-optimised Heitler-London and OPTX potential energy curves. They agree well near equilibrium, but differ at large distances due to the inability of the OPTX form to describe the dissociation process. LRC and DC values determined using the two approaches are compared. The influence of higher angular momentum functions in the Heitler-London approach is then investigated (commonly called self-consistent valence bond); the agreement with OPTX degrades, leading to a larger value of LRC and a smaller value of DC at H(2) equilibrium. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 563-569, 2011

KW - ORBITALS

KW - APPROXIMATION

KW - molecular dissociation

KW - HYDROGEN MOLECULE

KW - density functional theory

KW - exchange correlation

KW - quantum chemistry

KW - HARTREE-FOCK

KW - CORRELATION-ENERGY

U2 - 10.1002/qua.22442

DO - 10.1002/qua.22442

M3 - Journal article

VL - 111

SP - 563

EP - 569

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 3

ER -