X ɑ Method with Pseudopotentials
1980 ◽
Vol 35
(6)
◽
pp. 628-636
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Keyword(s):
The l a method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the X ɑ method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application it is shown that the model explains the shell-structure of atoms by the property that the pseudo-orbitals for the (ns), (np), (nd) etc. electrons are, in a very good approximation, the solutions of the same equation and have their maxima at the same point thereby creating the peaks in the radial density characterizing the shell structure
1988 ◽
Vol 151
(1)
◽
pp. 113-123
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Keyword(s):
2003 ◽
Vol 36
(19)
◽
pp. 4027-4034
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1991 ◽
Vol 24
(5)
◽
pp. 873-879
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1983 ◽
Vol 44
(3)
◽
pp. 333-342
◽
1975 ◽
Vol 63
(1)
◽
pp. 438-442
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Keyword(s):