Generalized density functional theory - Comment

被引:4
作者
Biagini, M
机构
[1] Dipartimento di Fisica, Università di Modena, I-41100 Modena
关键词
D O I
10.1088/0953-8984/8/13/014
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The density functional formalism of Hohenberg, Kohn and Sham can be applied only to the calculation of the ground-state properties of the system. In general, the energy of the electronic excitations can be obtained from the self-energy operator Sigma(r, r', omega), which requires a much larger computational effort. Recently, Fritsche has proposed a generalization of the density functional theory to excited states, that has been applied to the calculation of the band gaps of solid rare gases, alkali halides, diamond and silicon. We show that Fritsche's theory is incorrect since it is in strong disagreement with the Kohn-Sham theory when the ground state properties are considered.
引用
收藏
页码:2233 / 2236
页数:4
相关论文
共 5 条
[1]   GENERALIZED KOHN-SHAM THEORY FOR ELECTRONIC EXCITATIONS IN REALISTIC SYSTEMS [J].
FRITSCHE, L .
PHYSICAL REVIEW B, 1986, 33 (06) :3976-3989
[2]   EXCITATIONS IN A GENERALIZED DENSITY FUNCTIONAL THEORY [J].
FRITSCHE, L .
PHYSICA B-CONDENSED MATTER, 1991, 172 (1-2) :7-17
[3]   BAND-GAPS IN A GENERALIZED DENSITY-FUNCTIONAL THEORY [J].
FRITSCHE, L ;
GU, YM .
PHYSICAL REVIEW B, 1993, 48 (07) :4250-4258
[4]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[5]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&