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• W2000430926 startingPage "11581" @default.
• W2000430926 abstract "Various energy functionals applying the “JK-only” approximation which leads to two-index two-electron integrals instead of four-index two-electron integrals in the electron–electron interaction term of the electronic energy are presented. Numerical results of multiconfiguration self-consistent field calculations for the best possible “JK-only” wave function are compared to those obtained from the pair excitation multiconfiguration self-consistent (PEMCSCF) method and two versions of density matrix functional theory. One of these is derived making explicit use of some necessary conditions for N representability of the second-order density matrix. It is shown that this method models the energy functional based on the best possible “JK-only” wave function with good accuracy. The calculations also indicate that only a minor fraction of the total correlation energy is incorporated by “JK-only” approaches for larger molecules." @default.
• W2000430926 created "2016-06-24" @default.
• W2000430926 creator A5053128103 @default.
• W2000430926 date "2004-11-30" @default.
• W2000430926 modified "2023-10-18" @default.
• W2000430926 title "The “JK-only” approximation in density matrix functional and wave function theory" @default.
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• W2000430926 doi "https://doi.org/10.1063/1.1819319" @default.
• W2000430926 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15634123" @default.
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