Connections between second-order Gorling-Levy and many-body perturbation approaches in density functional theory

被引:28
作者
Ivanov, S
Hirata, S
Grabowski, I
Bartlett, RJ
机构
[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
[2] Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland
关键词
D O I
10.1063/1.1522570
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
Formal connections between the high-density scaling limit of the correlation energy functional E-c[n] in density functional theory and second-order energy expressions from different perturbation theory formulations are presented. It is demonstrated that the second-order correlation potential considered by Grabowski [J. Chem. Phys. 116, 4415 (2002)] is equivalent to the high-density limit of the exact correlation potential, and thus provides the first self-consistent finite-basis-set implementation of a Kohn-Sham (KS) potential correct through second-order. A different second-order correlation functional based on the exchange-only KS approach is introduced. It is shown that this second-order correlation functional leads to the same self-consistent KS realization as the one derived from the second-order component of E-c[n]. (C) 2003 American Institute of Physics.
引用
收藏
页码:461 / 470
页数:10
相关论文
共 73 条
[1]  
BARTLETT RJ, UNPUB
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[3]   Investigation of the correlation potential from Kohn-Sham perturbation theory [J].
Bonetti, AF ;
Engel, E ;
Schmid, RN ;
Dreizler, RM .
PHYSICAL REVIEW LETTERS, 2001, 86 (11) :2241-2244
[4]   The adiabatic connection method: A non-empirical hybrid [J].
Burke, K ;
Ernzerhof, M ;
Perdew, JP .
CHEMICAL PHYSICS LETTERS, 1997, 265 (1-2) :115-120
[5]   Refinement of the asymptotic Z expansion for the ground-state correlation energies of atomic ions [J].
Chakravorty, SJ ;
Davidson, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6167-6172
[6]   COROLLARY TO DENSITY-FUNCTIONAL THEORY [J].
DAVIDSON, ER .
PHYSICAL REVIEW A, 1990, 42 (05) :2539-2541
[7]   Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules [J].
Della Sala, F ;
Görling, A .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (13) :5718-5732
[8]  
Dreizler R.M., 1990, Density Functional Theory
[9]   van der Waals bonds in density-functional theory -: art. no. 032502 [J].
Engel, E ;
Höck, A ;
Dreizler, RM .
PHYSICAL REVIEW A, 2000, 61 (03) :5
[10]   ACCURATE OPTIMIZED-POTENTIAL-MODEL SOLUTIONS FOR SPHERICAL SPIN-POLARIZED ATOMS - EVIDENCE FOR LIMITATIONS OF THE EXCHANGE-ONLY LOCAL SPIN-DENSITY AND GENERALIZED-GRADIENT APPROXIMATIONS [J].
ENGEL, E ;
VOSKO, SH .
PHYSICAL REVIEW A, 1993, 47 (04) :2800-2811