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;
1983-01-01
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
