J. Phys. France 51, 2011-2013 (1990)
DOI: 10.1051/jphys:0199000510180201100

Comparison of two expressions to compute the electronic energy of a crystal

S. Pick

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Dolejskova 3, CS-182 23 Prague 8, Czechoslovakia

Abstract
Two expressions for the electronic energy, the second one of which is not selfconsistent, are analyzed. It appears that the two formulas are equivalent up to the first order in selfconsistent corrections.

PACS
7110 - Theories and models of many-electron systems.
7115A - Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).

Key words
band theory models and calculation methods -- SCF calculations