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Choice of Atomic Wavefunction

The ground state of the germanium atom is a tex2html_wrap_inline7575 P configuration which can be described by a single determinant. The orbitals for the determinant were obtained from a LSDA calculation for the atomic ground state. A spherically-symmetric tex2html_wrap_inline6237 function was used for both up- and down-spin electrons of the form of the function f of Eq.(gif) with tex2html_wrap_inline7367 =10 tex2html_wrap_inline7583 . It is appropriate to choose this form for a pseudo-atom because the lack of electron-ion cusp condition implies that tex2html_wrap_inline6237 should be smooth at the origin. For the u functions we used the same form as for the HEG and germanium solid calculations, Eqs.(gif-gif), with tex2html_wrap_inline7367 =10 tex2html_wrap_inline7583 .

Andrew Williamson
Tue Nov 19 17:11:34 GMT 1996