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, M. A.
N1 - Funding Information:
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.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1016/0009-2614(77)80607-6
DO - 10.1016/0009-2614(77)80607-6
M3 - Article
AN - SCOPUS:23544457304
VL - 49
SP - 367
EP - 373
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2
ER -