Occupation numbers in density-functional calculations
نویسندگان
چکیده
منابع مشابه
Occupation Numbers in the Density Functional Calculations. Typeset Using Revt E X 1
It is the intention of this paper to rigorously clarify the role of the occupation numbers in the current practical applications of the density functional formalism. In these calculations one has to decide how to distribute a given, fixed number of electrons over a set of single-particle orbitals. The conventional choice is to have single-particle orbitals below the Fermi level completely occup...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1995
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.52.10697