Kohn-Sham potentials and wave functions from electron densities
- 1 October 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 46 (7) , 3753-3757
- https://doi.org/10.1103/physreva.46.3753
Abstract
A method is introduced that allows the determination of the Kohn-Sham effective potential and the corresponding Kohn-Sham orbitals belonging to an arbitrary electron density with boundary conditions of a bound and finite system. For atoms or molecules the exchange-correlation potential and the exchange-correlation energy can be obtained also. The procedure easily can be implemented using existing density-functional programs.Keywords
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