Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

被引：22
|
作者：
Helbig, N. [1 ,2 ,4 ]
Lathiotakis, N. N. [1 ,3 ,4 ]
Gross, E. K. U. [1 ,4 ]
机构：
[1] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany
[2] Catholic Univ Louvain, Unit Physicochim & Phys Mat, B-1348 Louvain, Belgium
[3] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece
[4] Free Univ Berlin, European Theoret Spect Facil, D-14195 Berlin, Germany
来源：
PHYSICAL REVIEW A | 2009年 / 79卷 / 02期
关键词：
chemical potential; density functional theory; energy gap; orbital calculations; ENERGY;
D O I：
10.1103/PhysRevA.79.022504
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
We employ reduced-density-matrix-functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derived with special attention to the spins of the neutral and the charged systems. We discuss the effects of different functionals as well as the changes due to different basis sets. Also, we investigate the importance of varying the natural orbitals for the calculation of the fundamental gap.
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页数：9
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