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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
The use of pseudopotentials within local-density formalism calculations for atoms : Some results for the first row. / Topiol, Sid; Zunger, Alex; Ratner, Mark A.
In: Chemical Physics Letters, Vol. 49, No. 2, 15.07.1977, p. 367-373.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The use of pseudopotentials within local-density formalism calculations for atoms
T2 - Some results for the first row
AU - Topiol, Sid
AU - Zunger, Alex
AU - Ratner, Mark A
PY - 1977/7/15
Y1 - 1977/7/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=23544457304&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=23544457304&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(77)80607-6
DO - 10.1016/0009-2614(77)80607-6
M3 - Article
VL - 49
SP - 367
EP - 373
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2
ER -