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Trial Wavefunctions for Promoted States

To promote a single electron from the valence band to the conduction band, all that is required is to replace one of the one-electron orbitals in the Slater determinant part of the trial wavefunction that describes a state in the valence band with one that describes a state in the conduction band. i.e.


where the i tex2html_wrap_inline6553 ground state orbital has been replaced in the excited state Slater determinant by the tex2html_wrap_inline8197 excited state orbital.

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