Electrostatic energy of a complex and infinitely extended electronic system |
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Authors: | P Bagno LF Donà dalle Rose F Toigo |
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Institution: | 1. Consorzio Interuniversitario Struttura della Materia—INFM, Sezione di Padova , Via Marzolo 8, I-35131, Padova, Italy;2. Dipartimento di Fisica ‘G. Galilei’ and Consorzio Interuniversitario Struttura della Materia—INFM , Sezione di Padova , Via Marzolo 8, I-35131, Padova, Italy |
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Abstract: | Formulae concerning the evaluation of the total electrostatic energy per supercell in an infinitely extended system made up of identical atoms are developed in a consistent manner, which emphasizes and takes care of several delicate points connected with the occurrence of divergent and spurious constant terms. The treatment is carried out within a k-space formulation of density functional theory and special attention is devoted to a consistent re-derivation of the Madelung energy result of the Wigner solid associated with a realistic identical atom system. Two formulae of practical interest for computer applications are obtained and discussed. |
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