Generalized adiabatic connection in density functional theory

被引:74
作者
Yang, WT [1 ]
机构
[1] Duke Univ, Dept Chem, Durham, NC 27708 USA
关键词
D O I
10.1063/1.477701
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
A generalized adiabatic connection is developed for density functional theory. The method extends the well-known adiabatic connection formula and provides a general link between the Kohn-Sham and the physical system. When the complimentary error function is used as a special case, the expression for the exchange-correlation functional does not have the 1/r(12) Coulomb component. The exact contributions from the physical system and the noninteracting system are established: The physical system limit has a dominant contribution, while the noninteracting system limit has no contribution. (C) 1998 Americnn Instifrrte of Physics. [S0021-9606(98)30647-9].
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页码:10107 / 10110
页数:4
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