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Session Q12 - DCMP: DENSITY FUNCTIONAL THEORY
Mixed session, Friday morning, March 24, 8:00
Room C1, San Jose Convention Center
A Kohn-Sham (KS) scheme which allows one to treat exchange interactions exactly in electronic band structure calculations is suggested. The scheme is related to a recently derived formally exact KS procedure based on perturbation theory. Rev. A 50, 196 (1994). The formulation of the zeroth and first order contributions appearing in this procedure, within a basis set representation of plane waves, results in the suggested exact exchange KS scheme. The exchange potential is obtained in the form of its Fourier coefficients. The scheme can be implemented with those existing Hartree-Fock computer codes for solids which employ plane wave basis sets, without much programming effort. (Supported, in part, by a Habilitationsstipendium of the DFG and by NIST.)