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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Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USAChalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
Cooper, Valentino R.
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Langreth, David C.
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Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USAChalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
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Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, EnglandUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Bjoerk, Jonas
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Hanke, Felix
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Palma, Carlos-Andres
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Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Palma, Carlos-Andres
;
Samori, Paolo
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Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Samori, Paolo
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Cecchini, Marco
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Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Cecchini, Marco
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Persson, Mats
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Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, EnglandUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
机构:
Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USAChalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
Cooper, Valentino R.
;
Langreth, David C.
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机构:
Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USAChalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
机构:
Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, EnglandUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Bjoerk, Jonas
;
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机构:
Hanke, Felix
;
Palma, Carlos-Andres
论文数: 0引用数: 0
h-index: 0
机构:
Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Palma, Carlos-Andres
;
Samori, Paolo
论文数: 0引用数: 0
h-index: 0
机构:
Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Samori, Paolo
;
Cecchini, Marco
论文数: 0引用数: 0
h-index: 0
机构:
Univ Strasbourg, Inst Sci & Ingn Supramol, CNRS 7006, F-67000 Strasbourg, FranceUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Cecchini, Marco
;
Persson, Mats
论文数: 0引用数: 0
h-index: 0
机构:
Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England
Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, EnglandUniv Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England