Variational Dirac-Hartree-Fock energy optimization by the virial-theorem method
- 1 October 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 36 (7) , 3054-3058
- https://doi.org/10.1103/physreva.36.3054
Abstract
A relativistic virial theorem is used to construct a new optimization technique for the variational calculation of Dirac-Hartree-Fock energies in multielectron atomic systems. The method provides fast convergence and a natural criterion for the choice of the accuracy that should be required of the calculations.Keywords
This publication has 3 references indexed in Scilit:
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- Relativistic sum rules and integral properties of the Dirac equationPhysical Review A, 1982
- Relativistic Self-Consistent-Field Theory for Closed-Shell AtomsPhysical Review B, 1967