Premium
Method of Functional Derivatives in the Theory of Point Defects in Crystals: II. General Theory. Total Energy, Electronic Density, and Density of States
Author(s) -
Kantorovich L. N.
Publication year - 1992
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221710215
Subject(s) - cluster (spacecraft) , crystal (programming language) , point (geometry) , density functional theory , density matrix , basis set , electronic structure , function (biology) , matrix (chemical analysis) , coupled cluster , density of states , crystallographic defect , electronic density , energy (signal processing) , computational chemistry , atomic physics , physics , mathematics , chemistry , quantum mechanics , condensed matter physics , molecule , geometry , computer science , chromatography , evolutionary biology , quantum , biology , programming language
Abstract A novel method for the calculation of point defect electronic structure in arbitrary crystals in a non‐orthogonal localized atomic orbital basis set, based on the concept of a cluster Green's function and a cluster self‐energy matrix, has been suggested in the preceding paper. In the present paper the general formulas for the total electronic energy, density of states, and electronic density matrix for a defect‐containing crystal are obtained within an approximation analogous to the famous Hedin's GW‐approximation. Besides relevant properties of the cluster Green's function are carefully derived and discussed.