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Interpretation of v...
Interpretation of van der Waals density functionals
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- Hyldgaard, Per, 1964 (author)
- Malmö högskola,Institutionen för materialvetenskap och tillämpad matematik (MTM),Chalmers tekniska högskola,Chalmers University of Technology
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- Berland, Kristian, 1983 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Schröder, Elsebeth, 1966 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- American Physical Society, 2014
- 2014
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X .- 2469-9950 .- 2469-9969. ; 90:7
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- van der Waals forces
- Quantum Chemistry
- Density Functional Theory
- vdW-DF
- Sparse matter interactions
Publication and Content Type
- ref (subject category)
- art (subject category)
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