Functional N-representability in density matrix and density functional theory

被引:0
|
作者
Ludeña, EV [1 ]
Karasiev, VV [1 ]
Nieto, P [1 ]
机构
[1] Inst Venezolano Invest Cient, Ctr Quim, Caracas 1020A, Venezuela
关键词
reduced matrix theory; density functional theory; N-representability;
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
We discuss the problem of functional N-representability both in density-matrix theory and density functional theory. For the case of the 1-matrix, we show that functional N-representability imposes conditions on the reduced single-particle operator as well as on the 1-matrix. We illustrate this point by applying a constructive method in order to obtain a functionally pure-state N-representable single-particle operator acting on an ensemble N-representable 1-matrix. For the case of density functional theory, we deal with functional N-representability in terms of local scaling transformations. An exact functional for Hooke's atom generated using these transformations is presented.
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页码:129 / 144
页数:16
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