Density Scaling for Excited States

被引：0
|
作者：
Nagy, A. [1 ]
机构：
[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
来源：
ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS | 2012年 / 22卷
关键词：
EXCHANGE-CORRELATION ENERGY; OPTIMIZED POTENTIAL METHOD; FOCK ELECTRON-DENSITIES; ATOMIC CHARGE-DENSITY; FUNCTIONAL THEORY; CUSP CONDITIONS; GROUND-STATE; ENSEMBLES; SYSTEMS; PSEUDOCONVEXITY;
D O I：
10.1007/978-94-007-2076-3_11
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The theory for a single excited state based on Kato's theorem is revisited. Density scaling proposed by Chan and Handy is used to construct a Kohn-Sham scheme with a scaled density. It is shown that there exists a value of the scaling factor for which the correlation energy disappears. Generalized OPM and KLI methods incorporating correlation are proposed. A zeta KLI method as simple as the original KLI method is presented for excited states.
引用
收藏
页码：185 / 197
页数：13
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