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

[41] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].

GUNNARSSON, O ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298

[42] DESCRIPTIONS OF EXCHANGE AND CORRELATION EFFECTS IN INHOMOGENEOUS ELECTRON-SYSTEMS [J].

GUNNARSSON, O ;

JONSON, M ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1979, 20 (08) :3136-3164

[43] van der Waals density functional made accurate [J].

Hamada, Ikutaro .

PHYSICAL REVIEW B, 2014, 89 (12)

[44] SURFACE-ENERGY OF A BOUNDED ELECTRON-GAS [J].

HARRIS, J ;

JONES, RO .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1974, 4 (08) :1170-1186

[45] SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].

HARRIS, J .

PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779

[46] BEYOND THE RANDOM-PHASE APPROXIMATION IN NONLOCAL-DENSITY-FUNCTIONAL THEORY [J].

HU, CD ;

LANGRETH, DC .

PHYSICAL REVIEW B, 1986, 33 (02) :943-959

[47] Unified treatment of asymptotic van der Waals forces [J].

Hult, E ;

Rydberg, H ;

Lundqvist, BI ;

Langreth, DC .

PHYSICAL REVIEW B, 1999, 59 (07) :4708-4713

[48] Density functional for van der Waals forces at surfaces [J].

Hult, E ;

Andersson, Y ;

Lundqvist, BI ;

Langreth, DC .

PHYSICAL REVIEW LETTERS, 1996, 77 (10) :2029-2032

[49] Long-ranged adsorbate-adsorbate interactions mediated by a surface-state band [J].

Hyldgaard, P ;

Persson, M .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2000, 12 (01) :L13-L19

[50] Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces [J].

Hyldgaard, P. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (42)

← 1 2 3 4 5 6 7 8 9 10 →