Using classical many-body structure to determine electronic structure:: An approach using k-electron distribution functions
被引:40
作者:
Ayers, Paul W.
论文数: 0引用数: 0
h-index: 0
机构:
McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, CanadaMcMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
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).