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A method for improving the physical realism of first‐principles band structure calculations
Author(s) -
Herman F.,
Ortenburger I. B.,
Van Dyke J. P.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040746
Subject(s) - electronic band structure , eigenvalues and eigenvectors , spectrum (functional analysis) , krypton , excitation , physics , electron , theoretical physics , statistical physics , quantum mechanics , atomic physics , xenon
After reviewing some of the progress we have made during the past few years in studying the energy band structure of a large number of semi‐conductors, we consider ways of improving the physical realism and significance of first‐principles band structure calculations. We suggest that the one‐electron binding energy spectrum rather than the one‐electron energy eigenvalue spectrum should be compared with the experimental one‐electron excitation spectrum. In order to calculate the binding energies, it is necessary to approximate the so‐called Koopmans corrections in some manner. A particularly simple method for doing so is outlined. In order to illustrate the procedure, detailed results are reported for atomic krypton. The relative merits of various exchange approximations in the light of this work are also considered.