The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density

被引：52

作者：

Arbuznikov, AV ^{[1
]}

Kaupp, M ^{[1
]}

机构：

[1] Univ Wurzburg, Inst Anorgan Chem, D-97074 Wurzburg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 381卷 / 3-4期

关键词：

D O I：

10.1016/j.cplett.2003.10.009

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 self-consistent derivation and implementation of the true Kohn-Sham exchange-correlation potential (local, multiplicative and common for all orbitals) corresponding to a meta-GGA functional depending on the local kinetic energy density is reported. Our approach is based on the optimized effective potential (OEP) method. The method is compared to the less rigorous method of taking functional derivatives with respect to the molecular orbitals. The notable differences between these two approaches are illustrated by calculating nuclear shielding constants for 17 small main-group molecules. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：495 / 504

页数：10

共 35 条

[11] Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials [J].

Chong, DP ;

Gritsenko, OV ;

Baerends, EJ .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (05) :1760-1772

[12] 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

[13]

Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376

[14] 4RTH-ORDER GRADIENT CORRECTIONS TO THE EXCHANGE-ONLY ENERGY FUNCTIONAL IMPORTANCE OF DEL(2)N CONTRIBUTIONS [J].

ENGEL, E ;

VOSKO, SH .

PHYSICAL REVIEW B, 1994, 50 (15) :10498-10505

[15] Kinetic energy density dependent approximations to the exchange energy [J].

Ernzerhof, M ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (03) :911-915

[16] Exchange-correlation density functional beyond the gradient approximation [J].

Filatov, M ;

Thiel, W .

PHYSICAL REVIEW A, 1998, 57 (01) :189-199

[17]

Gelfand I., 1963, CALCULUS VARIATIONS

[18] New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential [J].

Görling, A .

PHYSICAL REVIEW LETTERS, 1999, 83 (26) :5459-5462

[19] Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field [J].

Gritsenko, OV ;

Baerends, EJ .

PHYSICAL REVIEW A, 2001, 64 (04) :12

[20] Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory [J].

Ivanov, S ;

Hirata, S ;

Bartlett, RJ .

PHYSICAL REVIEW LETTERS, 1999, 83 (26) :5455-5458

← 1 2 3 4 →