Chemical accuracy for the van der Waals density functional

被引：3255

作者：

Klimes, Jiri ^{[1
,2
]}

Bowler, David R. ^{[1
,3
]}

Michaelides, Angelos ^{[1
,2
]}

机构：

[1] UCL, London Ctr Nanotechnol, London WC1E 6BT, England

[2] UCL, Dept Chem, London WC1E 6BT, England

[3] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2010年 / 22卷 / 02期

基金：

欧洲研究理事会; 英国工程与自然科学研究理事会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; DISPERSION CORRECTIONS; EXCHANGE-ENERGY; COMPLEXES; BOND; SET;

D O I：

10.1088/0953-8984/22/2/022201

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett. 92 246401) is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be dramatically improved both for dispersion and hydrogen bonded complexes through the judicious selection of its underlying exchange functional. New and published exchange functionals are identified that deliver much better than chemical accuracy from vdW-DF for the S22 benchmark set of weakly interacting dimers and for water clusters. Improved performance for the adsorption of water on salt is also obtained.

引用

页数：5

共 31 条

[1] Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules [J].

Antony, Jens ;

Grimme, Stefan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (45) :5287-5293

[2] ON THE LARGE-GRADIENT BEHAVIOR OF THE DENSITY FUNCTIONAL EXCHANGE ENERGY [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) :7184-7187

[3] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5]

BECKE AD, 2007, J CHEM PHYS, V127, DOI DOI 10.1063/1.2795701

[6] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[7] Van der Waals density functional for general geometries -: art. no. 246401 [J].

Dion, M ;

Rydberg, H ;

Schröder, E ;

Langreth, DC ;

Lundqvist, BI .

PHYSICAL REVIEW LETTERS, 2004, 92 (24) :246401-1

[8] Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules [J].

Grimme, Stefan ;

Antony, Jens ;

Schwabe, Tobias ;

Mueck-Lichtenfeld, Christian .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2007, 5 (05) :741-758

[9] Linear-scaling self-consistent implementation of the van der Waals density functional [J].

Gulans, Andris ;

Puska, Martti J. ;

Nieminen, Risto M. .

PHYSICAL REVIEW B, 2009, 79 (20)

[10] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

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