Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn᎐Sham ones. The examples studied include atomic systems from He to Ar. The val
✦ LIBER ✦
Self-consistent-field method including correlation effect for two-electron atomic systems
✍ Scribed by P. Modrak
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 284 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The correlation effect for two-electron atomic systems has been taken into account by modifying the potential of the electron interactions appearing in the Hartree-Fock equation. The correlation energies obtained for H-, He, Li+ and Be 2t-differ by less than 20% from the exact values.
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The Cb-. CS-. and C'ln-coefficicnts of the asymptotic expansion of the intcrnction energy in terms of powers of I/R are calculated for the p&s of atoms He-He, Be-Be, big-hip, Ca-Ca. The method involves the direct calculation of the "natural states of the subsystem under the interaction". Three appro