Correlation correction to the Hartree-Fock total energy of solids

M. Causà, R. Dovesi, C. Pisani, R. Colle, and A. Fortunelli
Phys. Rev. B 36, 891 – Published 15 July 1987; Erratum Phys. Rev. B 37, 8475 (1988)
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Abstract

The possibility of an a posteriori correction to the Hartree-Fock total energy of periodic systems through the use of a density functional for the correlation energy is explored. The functional proposed by Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)] has been adopted, which presents many attractive features: For example, the electronic self-interaction is excluded (no correlation for one electron systems). Computational details for the calculation from an ab initio Hartree-Fock crystalline orbital linear combination of atomic orbital density are reported. Quite good results are obtained for MgO and diamond, whereas for metallic lithium the correlation energy is underestimated by about 50%.

  • Received 18 November 1986

DOI:https://doi.org/10.1103/PhysRevB.36.891

©1987 American Physical Society

Erratum

Erratum: Correlation correction to the Hartree-Fock total energy of solids

M. Causà, R. Dovesi, C. Pisani, R. Colle, and A. Fortunelli
Phys. Rev. B 37, 8475 (1988)

Authors & Affiliations

M. Causà, R. Dovesi, and C. Pisani

  • Istituto di Chimica TeoricaUniversità di Torino Via Giuria 5, I-10125 Torino, Italy

R. Colle

  • Scuola Normale Superiore, I-56100 Pisa, Italy

A. Fortunelli

  • Istituto di Chimica Quantistica ed Energetica Molecolare del Consiglio Nazionale delle Ricerche (CNR), Via Risorgimento 35, I-56100 Pisa, Italy

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Issue

Vol. 36, Iss. 2 — 15 July 1987

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