Interpretation of van der Waals density functionals

被引：62

作者：

Hyldgaard, Per ^{[1
,2
]}

Berland, Kristian ^{[1
]}

Schroder, Elsebeth ^{[1
]}

机构：

[1] Chalmers Univ Technol, Dept Microtech & Nanosci, SE-41296 Gothenburg, Sweden

[2] Malmo Univ, SE-20506 Malmo, Sweden

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 07期

基金：

瑞典研究理事会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; EXCHANGE-CORRELATION ENERGY; RANGE OSCILLATORY INTERACTION; RANDOM-PHASE-APPROXIMATION; METAL-ORGANIC FRAMEWORKS; THOMAS-FERMI MODEL; ELECTRON-GAS; WAVE-VECTOR; CORRELATION HOLE; SURFACE;

D O I：

10.1103/PhysRevB.90.075148

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the vdW-DF description and analyze the vdW-DF formulation of nonlocal correlation.

引用

页数：12

共 112 条

[1] van der Waals interactions in density-functional theory [J].

Andersson, Y ;

Langreth, DC ;

Lundqvist, BI .

PHYSICAL REVIEW LETTERS, 1996, 76 (01) :102-105

[2]

[Anonymous], 1990, ADV QUANTUM CHEM

[3] Interaction of the van der Waals type between three atoms [J].

Axilrod, BM ;

Teller, E .

JOURNAL OF CHEMICAL PHYSICS, 1943, 11 (06) :299-300

[4]

Barash Y. U., 1988, SOV PHYS-SOLID STATE, V30, P1578

[5]

Barash Yu. S., 1990, Soviet Physics - JETP, V71, P301

[6] Perspective: Fifty years of density-functional theory in chemical physics [J].

Becke, Axel D. .

JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18)

[7] Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111) [J].

Berland, K. ;

Einstein, T. L. ;

Hyldgaard, P. .

PHYSICAL REVIEW B, 2009, 80 (15)

[8]

Berland K., UNPUB

[9] van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions [J].

Berland, Kristian ;

Arter, Calvin A. ;

Cooper, Valentino R. ;

Lee, Kyuho ;

Lundqvist, Bengt I. ;

Schroder, Elsebeth ;

Thonhauser, T. ;

Hyldgaard, Per .

JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18)

[10] Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional [J].

Berland, Kristian ;

Hyldgaard, Per .

PHYSICAL REVIEW B, 2014, 89 (03)

← 1 2 3 4 5 6 7 8 9 10 →