A family of intracules, a conjecture and the electron correlation problem

被引:58
作者
Gill, PMW [1 ]
Crittenden, DL
O'Neill, DP
Besley, NA
机构
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
[2] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1039/b511472a
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
We present a radical approach to the calculation of electron correlation energies. Unlike conventional methods based on Hartree-Fock or density functional theory, it is based on the two-electron phase-space information in the Omega intracule, a three-dimensional function derived from the Wigner distribution. Our formula for the correlation energy is isomorphic to the Hartree-Fock energy expression but requires a new type of four-index integral. Preliminary results, obtained using a model that is based on the known correlation energies of small atoms, are encouraging.
引用
收藏
页码:15 / 25
页数:11
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