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-FUNCTION METHOD - A NEW ANALYTIC EVALUATION

GROSSO, GIUSEPPE;
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.
Giannozzi, P; Grosso, Giuseppe; PASTORI PARRAVICINI, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/6539
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