Using classical many-body structure to determine electronic structure:: An approach using k-electron distribution functions

被引:40
作者
Ayers, Paul W. [1 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
来源
PHYSICAL REVIEW A | 2006年 / 74卷 / 04期
关键词
N-REPRESENTABILITY; LINEAR INEQUALITIES; DENSITY-MATRICES; PAIR DENSITY; NOBEL LECTURE; PRINCIPLE;
D O I
10.1103/PhysRevA.74.042502
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The quantum N-electron structure problem is expressed as a classical N-body structure problem plus a quantum many-body problem with a reduced number of variables. This forms the foundation of a method for solving the electronic structure problem using k-electron distribution functions instead of many-electron wave functions. The method represents a unified approach to the entire hierarchy of generalized density-functional theories, beginning with standard density-functional theory (k=1) and pair density-functional theory (k=2) and culminating in an exact treatment of the entire N-electron system (k=N).
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页数:12
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