Calculation of relativistic self-consistent-field wave functions with local-density approximations. Core-exchange polarization calculation for free alkali-metal atoms
- 1 February 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 29 (2) , 488-491
- https://doi.org/10.1103/physreva.29.488
Abstract
Core-exchange effects in free atoms have been examined through the determination of the spin density at the nucleus of () Li, Na, Rb, and Cs atoms. The use of relativistic corrections and of different local-spin-density approximations is evaluated in both restricted and spin-polarized self-consistent-field wave functions.
Keywords
This publication has 19 references indexed in Scilit:
- Calculation of self-consistent-field-Xαwave functions. Core-exchange polarization calculation for free atomsPhysical Review A, 1982
- “A simple way of eliminating the α exchange parameter in the multiple scattering method”Solid State Communications, 1980
- Improved Pauli Hamiltonian for local-potential problemsPhysical Review B, 1978
- Free-electron-gas exchange correlation in the calculated multiplet splittings ofs-core levels in3dtransition metals and rare-earth elementsPhysical Review B, 1977
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B, 1976
- Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedureChemical Physics, 1973
- An Analytic Independent Particle Model for AtomsPublished by Elsevier ,1973
- A local exchange-correlation potential for the spin polarized case. iJournal of Physics C: Solid State Physics, 1972
- Optimization of the Statistical Exchange Parameterfor the Free Atoms H through NbPhysical Review B, 1972
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971