Construction of a perfectly N-representable two-electron density matrix carrying full information on an interacting system

被引：3
|
作者：
Bálint, I [1 ]
Dezso, G
Gyémánt, I
机构：
[1] Univ Szeged, Dept Theoret Phys, H-6720 Szeged, Hungary
[2] Univ Szeged, Dept Pharmaceut Anal, H-6720 Szeged, Hungary
[3] Dunaujvaros Polytech, Dept Nat Sci, H-2400 Dunaujvaros, Hungary
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 03期
关键词：
D O I：
10.1021/ci000131j
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The two-particle density matrix contains all information, which is "readable" by one- and two-particle operators. The report discusses the building of a two-electron density matrix, which is perfectly N-representable by construction. The 2-matrix of a pure quantum state is obtained without the intermediate determination of the wave function. The procedure is illustrated by computations on atomic and small molecular systems.
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收藏
页码：806 / 810
页数：5
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