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 (US) |
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Pages (from-to) | 367-373 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 49 |
Issue number | 2 |
DOIs | |
State | Published - Jul 15 1977 |
Funding
We are grateful to the NSF for support of this research, partly through the N.U. MateriaIs Research Center. S.T. thanks Jules Moskowitz, Michael Boring and John Wood for useful and incisive comments.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry