A new efficient procedure to calculate the structure constants in the Green's-function method is presented. The conventional algorithm in terms of the Ewald sums is replaced by alternate and quite convenient analytic expressions. As a specific test the conduction bands of solid neon are obtained. The relationship with the Segall-Yang approach is discussed.

Structure constants in the Green's function method: a new analytic evaluation

GIANNOZZI, Paolo;
1983

Abstract

A new efficient procedure to calculate the structure constants in the Green's-function method is presented. The conventional algorithm in terms of the Ewald sums is replaced by alternate and quite convenient analytic expressions. As a specific test the conduction bands of solid neon are obtained. The relationship with the Segall-Yang approach is discussed.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/680352
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