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An exchange energy functional based on the Dirac and the Fermi–Amaldi approximations (1986)

Cedillo, Andrés ; Ortiz, Elba ; Gázquez, José L. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 7188-7192

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The exchange energy density functional of an N electron atom is approximated by a combination of the Dirac and the Fermi–Amaldi approximations. The unknown coefficients of the combination are estimated by requiring that the sum of the Coulombic and exchange energies vanish when evaluated with the exact one-electron density. Evaluating the present functional with the Hartree–Fock densities of 1785 atoms and ions, and comparing the resulting exchange energies with the corresponding Hartree–Fock values gave an average error of 2%. The functional derivative has the correct long-range behavior, and leads to an Euler–Lagrange equation whose solutions gave energies which were in very good agreement with the Hartree–Fock values.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.451354

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