Evaluation de l'énereie totale en PAW ,
, Annexe C Expressions de l'opérateur Hamiltonien dans le formalisme PA\M Dans cette section, nous expliciterons l'évaluation des opérateurs recouvrement et Hamiltonien effectif tels qu'il
, 1-Opérateur de recouvrement La matrice de recouvrement dans la représentation AE est donnée par les éléments matricielles de l'opérateur unité. Dans cette représentation les ondes planes forment une base orthonormale
cette même base n'est plus orthogonale ô:r+ t lin,) [(on ,
,
, Cette dernière relation s'interprète comme la conséquence de la relaxation de la condition de conservation de norme
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