Conventional Quantum Chemical Correlation Energy Versus Density-Functional Correlation Energy

E. K.U. Gross; M. Petersilka; T. Grabo

doi:10.1021/bk-1996-0629.ch003

Conventional Quantum Chemical Correlation Energy Versus Density-Functional Correlation Energy

E. K.U. Gross^*, M. Petersilka, T. Grabo

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

We examine the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both correlation energies are rigorously defined concepts and satisfy the inequality E^QC_c ≥ E^DFT_c. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approximate density functional correlation energies resulting from some popular correlation energy functionals are compared with the conventional quantum chemistry values.

Original language	English
Pages (from-to)	42-53
Number of pages	12
Journal	ACS Symposium Series
Volume	629
DOIs	https://doi.org/10.1021/bk-1996-0629.ch003
State	Published - 1996
Externally published	Yes

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title = "Conventional Quantum Chemical Correlation Energy Versus Density-Functional Correlation Energy",

abstract = "We examine the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both correlation energies are rigorously defined concepts and satisfy the inequality EQCc ≥ EDFTc. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approximate density functional correlation energies resulting from some popular correlation energy functionals are compared with the conventional quantum chemistry values.",

author = "Gross, {E. K.U.} and M. Petersilka and T. Grabo",

year = "1996",

doi = "10.1021/bk-1996-0629.ch003",

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pages = "42--53",

journal = "ACS Symposium Series",

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publisher = "American Chemical Society",

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AU - Grabo, T.

PY - 1996

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N2 - We examine the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both correlation energies are rigorously defined concepts and satisfy the inequality EQCc ≥ EDFTc. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approximate density functional correlation energies resulting from some popular correlation energy functionals are compared with the conventional quantum chemistry values.

AB - We examine the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both correlation energies are rigorously defined concepts and satisfy the inequality EQCc ≥ EDFTc. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approximate density functional correlation energies resulting from some popular correlation energy functionals are compared with the conventional quantum chemistry values.

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DO - 10.1021/bk-1996-0629.ch003

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AN - SCOPUS:1542579201

SN - 0097-6156

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EP - 53

JO - ACS Symposium Series

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Conventional Quantum Chemical Correlation Energy Versus Density-Functional Correlation Energy

Abstract

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