Open AccessOn extending Kohn-Sham density functionals to systems with fractional number of electrons
Author(s) -
Chen Li,
Jianfeng Lu,
Weitao Yang
Publication year - 2017
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4982951
Subject(s) - kohn–sham equations , density functional theory , degeneracy (biology) , atomic orbital , mathematics , electron , ground state , grand canonical ensemble , local density approximation , physics , quantum mechanics , bioinformatics , statistics , monte carlo method , biology