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On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations I. Form Factors, Energy‐Wave Number Characteristics, and Effective Interionie Pair Potentials
Author(s) -
Hafner J.
Publication year - 1973
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.2220560220
Subject(s) - pseudopotential , formalism (music) , wave function , dielectric function , conduction band , thermal conduction , electron , exchange interaction , condensed matter physics , physics , dielectric , chemistry , quantum mechanics , art , musical , ferromagnetism , visual arts
The influence of electronic exchange and correlation on pseudopotential calculations is discussed within the framework of Harrison's first principles pseudopotential formalism. The Xα local exchange and correlation approximation is used for the calculation of the core states and for the conduction band–core exchange interaction. Exchange and correlation between the conduction electrons are taken into account using different modified forms of the dielectric function. The influence of these approximations on the form factors, normalized energy‐wave number characteristics, and effective interionie pair potentials of 14 simple metals is discussed.