Description of a high-density homogeneous electron gas with the Yasuda density matrix functional

被引:25
作者
Cioslowski, J [1 ]
Ziesche, P
Pernal, K
机构
[1] Florida State Univ, Dept Chem, Tallahassee, FL 32306 USA
[2] Florida State Univ, Sch Computat Sci & Informat Technol, Tallahassee, FL 32306 USA
[3] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[4] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland
关键词
D O I
10.1063/1.1412604
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
Description of a spin-unpolarized homogeneous electron gas with the Yasuda functional applied to the exact 1-matrix gives rise to a formalism that correctly accounts for the logarithmic divergence of the correlation energy per volume at the high-density limit. The linear dependence of the on-top pair distribution function for antiparallel spins on the r(S) parameter is also correctly reproduced. A comparison of the relevant proportionality constant with its exact counterpart fixes the value of the adjustable parameter that enters the Yasuda functional. (C) 2001 American Institute of Physics.
引用
收藏
页码:8725 / 8730
页数:6
相关论文
共 20 条
[1]   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
[2]   On the exactness of simple natural spin-orbital functionals for a high-density homogeneous electron gas [J].
Cioslowski, J ;
Ziesche, P ;
Pernal, K .
PHYSICAL REVIEW B, 2001, 63 (20)
[3]   Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gas [J].
Cioslowski, J ;
Pernal, K .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (08) :3396-3400
[4]   Approximate one-electron density matrix functionals for the electron-electron repulsion energy from the hypervirial theorem [J].
Cioslowski, J ;
Lopez-Boada, R .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11) :4156-4163
[5]   Description of a homogeneous electron gas with simple functionals of the one-particle density matrix [J].
Cioslowski, J ;
Pernal, K .
PHYSICAL REVIEW A, 2000, 61 (03) :3
[6]  
CIOSLOWSKI J, UNPUB
[7]   Tensor product expansions for correlation in quantum many-body systems [J].
Csányi, G ;
Arias, TA .
PHYSICAL REVIEW B, 2000, 61 (11) :7348-7352
[8]   MOMENTUM DISTRIBUTION OF AN INTERACTING ELECTRON GAS [J].
DANIEL, E ;
VOSKO, SH .
PHYSICAL REVIEW, 1960, 120 (06) :2041-2044
[9]  
Fetter A. L., 1971, QUANTUM THEORY MANY
[10]   PAIR DISTRIBUTION FUNCTION OF AN INTERACTING ELECTRON GAS [J].
GELDART, DJW .
CANADIAN JOURNAL OF PHYSICS, 1967, 45 (09) :3139-+