Interpretation of van der Waals density functionals

被引：61
|
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.
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收藏
页数：12
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