Abstract
The use of a pseudopotential to replace the core electron density within electronic structure calculations of Kohn-Sham type is proposed. An heuristic derivation of such a potential is given. Within the local exchange-correlation scheme, the pseudopotential employed is precisely equivalent to solving a frozen-core problem; this is quite different from the situation encountered in using pseudopotentials in Hartree-Fock calculations, where additional approximations are involved. Numerical results for several excited and ionic states of first row atoms are given: the errors due to the frozen core are less than 10-3 hartree.
| Original language | English |
|---|---|
| Pages (from-to) | 367-373 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 49 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Jul 15 1977 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
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Topiol, S., Zunger, A., & Ratner, M. A. (1977). The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row. Chemical Physics Letters, 49(2), 367-373. https://doi.org/10.1016/0009-2614(77)80607-6