Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

被引:459
作者
Berland, Kristian [1 ]
Hyldgaard, Per [1 ]
机构
[1] Chalmers Univ Technol, Dept Microtechnol & Nanosci, MC2, SE-41296 Gothenburg, Sweden
基金
瑞典研究理事会;
关键词
GENERALIZED GRADIENT APPROXIMATION; ACCURATE; ENERGY; MODEL; COMPLEXES;
D O I
10.1103/PhysRevB.89.035412
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Is the plasmon description within the nonlocal correlation of the van der Waals density functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange-correlation components? To address this question, we design an exchange functional based on this plasmon description as well as recent analysis on exchange in the large-s regime. In the regime with reduced gradients s = |del n|/2nk(F)(n) smaller than approximate to 2.5, dominating the nonlocal correlation part of the binding energy, the enhancement factor F-x(s) closely resembles the Langreth-Vosko screened exchange. In the s regime beyond, dominated by exchange, F-x(s) passes smoothly over to the revised Perdew-Wang-86 form. We term the specific exchange functional LV-PW86r, wheras the full van der Waals functional version emphasizing consistent handling of exchange is termed vdW-DF-cx. Our tests indicate that vdW-DF-cx produces accurate separations and binding energies of the S22 data set of molecular dimers as well as accurate lattice constants and bulk moduli of layered materials and tightly bound solids. These results suggest that the plasmon description within vdW-DF gives a good description of both exchange and correlation effects in the low-to-moderate s regime.
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页数:8
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