Cumulant 2-matrix of the high-density electron gas and the density matrix functional theory

被引:19
作者
Ziesche, P [1 ]
机构
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
关键词
uniform electron gas; correlation; reduced density matrices; cumulants; pair densities; density matrix functional theory;
D O I
10.1002/qua.969
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
The cumulant 2-matrix chi is that part of the two-body reduced density matrix gamma2, which cannot be reduced to products of the one-body reduced density matrix (1-matrix) gamma. This irreducible part chi is calculated perturbatively for the high-density electron gas (EG) in its ground state, such that the pair densities and the interaction energy are correctly reproduced in their high-density limits, which are exactly known and summarized here. From the thus available cumulant 2-matrix the pair density in momentum space can be derived and used for a fluctuation analysis and compared with the analog analysis in position space, where it is concluded that "correlation suppresses fluctuations". The perturbatively available cumulant 2-matrix chi can be used also for the high-density electron gas to start the iterative solution of the Yasuda integral equation of density matrix functional theory (DMFT), which is a nonlinear functional relation between the cumulant 2-matrix chi and the 1-matrix gamma recently derived from the contracted Schrodinger equation approach: chi(gamma)[gamma]. From the perturbatively determined chi one can find another functional chi[gamma] as an alternative approximation for a DMFT. (C) 2002 Wiley Periodicals, Inc.
引用
收藏
页码:342 / 354
页数:13
相关论文
共 91 条
[1]   DYNAMIC CORRELATIONS IN AN ELECTRON-GAS .2. KINETIC-EQUATION APPROACH [J].
ARAVIND, PK ;
HOLAS, A ;
SINGWI, KS .
PHYSICAL REVIEW B, 1982, 25 (02) :561-578
[2]   A natural orbital method for the electron momentum distribution in matter [J].
Barbiellini, B .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2000, 61 (03) :341-344
[3]  
BARTLETT RJ, 2001, CHEM 21 CENTURY, P271
[4]  
BUIJSE MA, 1991, THESIS AMSTERDAM, P159
[5]  
BUIJSE MA, UNPUB
[6]   Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging [J].
Burke, K ;
Perdew, JP ;
Ernzerhof, M .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (10) :3760-3771
[7]   GROUND-STATE ENERGY OF HIGH-DENSITY ELECTRON GAS [J].
CARR, WJ ;
MARADUDIN, AA .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 133 (2A) :A371-&
[8]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[9]   The electron-electron repulsion energy as a functional of the Hartree-Fock one-electron density matrix [J].
Cioslowski, J ;
Lopez-Boada, R .
CHEMICAL PHYSICS LETTERS, 1999, 307 (5-6) :445-452
[10]   Description of a high-density homogeneous electron gas with the Yasuda density matrix functional [J].
Cioslowski, J ;
Ziesche, P ;
Pernal, K .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (19) :8725-8730