Improved tensor-product expansions for the two-particle density matrix -: art. no. 032510

被引:63
作者
Csányi, G
Goedecker, S
Arias, TA
机构
[1] MIT, Dept Phys, Cambridge, MA 02139 USA
[2] CEA Grenoble, Dept Rech Fondamentale Mat Condensee, SP2M NM, F-38054 Grenoble 9, France
[3] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA
来源
PHYSICAL REVIEW A | 2002年 / 65卷 / 03期
关键词
D O I
10.1103/PhysRevA.65.032510
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We present a density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the homogeneous electron gas, it performs significantly better than all previous density-matrix functionals, becoming very accurate for high densities and outperforming the Hartree-Fock method at metallic valence electron densities. For isolated atoms and ions, it is on par with generalized-gradient approximations to the density-functional theory. We also present analytic results for the correlation energy in the low-density limit of the free-electron gas for a broad class of such functionals.
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页码:1 / 5
页数:5
相关论文
共 32 条
[1]   Treatment of correlation effects in electron momentum density: density functional theory and beyond [J].
Barbiellini, B ;
Bansil, A .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2001, 62 (12) :2181-2189
[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]  
BUIJSE MA, 1991, THESIS FREE U AMSTER
[4]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[5]  
CEPERLEY DM, 1980, J PHYS C SOLID STATE, V7, P295
[6]   Response properties and stability conditions in density matrix functional theory [J].
Cioslowski, J ;
Pernal, K .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (13) :5784-5790
[7]   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)
[8]   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
[9]   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
[10]   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