Correlation correction to the Hartree-Fock total energy of solids
✍ Scribed by Dovesi, R.; Pisani, C.; Colle, R.; Fortunelli, A.; Causà, M.
- Book ID
- 115524776
- Publisher
- The American Physical Society
- Year
- 1987
- Tongue
- English
- Weight
- 286 KB
- Volume
- 36
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
The second-order correlation correction to the coupled Hartree-Fock perturbed energies is defined as the f&.t nonvanishing contribution due to perturbation-dependent correlation potential. This correction in fact includes some of higberorder correlation diagrams which appear due to perturbation-indu
The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3