Long-range van der Waals attraction and alkali-metal lattice constants

被引：60

作者：

Tao, Jianmin ^{[1
,2
]}

Perdew, John P. ^{[3
,4
]}

Ruzsinszky, Adrienn ^{[3
,4
]}

机构：

[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, CNLS, Los Alamos, NM 87545 USA

[3] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

[4] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 23期

关键词：

DENSITY-FUNCTIONAL THEORY; RARE-GAS; ATOMS; COEFFICIENTS; POLARIZABILITIES; FORCES; SYSTEMS; DIPOLE; WELL; HE;

D O I：

10.1103/PhysRevB.81.233102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

While the short-range part of the van der Waals (vdW) interaction can be described by semilocal density functionals, the long range cannot. By respecting two uniform electron gas and other exact limits, we construct a nonlocal density functional for the long-range coefficient C-6. C-8 and C-10 may be determined empirically from C-6. Then we estimate the effect of the core-core vdW attraction upon the lattice constants of the alkali metals, including dynamic valence-electron screening. This attraction is important for the softest metals, shrinking the lattice constant of Cs by 0.1 angstrom.

引用

页数：4

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