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van der Waals force...
van der Waals forces in density functional theory: a review of the vdW-DF method
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- Berland, Kristian, 1983 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Cooper, Valentino R (författare)
- Oak Ridge National Laboratory
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- Lee, Kyuho (författare)
- University of California,Lawrence Berkeley National Laboratory
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- Schröder, Elsebeth, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Thonhauser, T (författare)
- Wake Forest University
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- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Lundqvist, Bengt, 1938 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2015-05-15
- 2015
- Engelska.
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Ingår i: Reports on Progress in Physics. - : IOP Publishing. - 0034-4885 .- 1361-6633. ; 78:6, s. 066501-
- Relaterad länk:
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http://publications.... (primary) (free)
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http://arxiv.org/pdf...
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Abstract
Ämnesord
Stäng
- A density functional theory (DFT) that accounts for van der Waals (vdW) interactions incondensed matter, materials physics, chemistry, and biology is reviewed. The insights that ledto the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) arepresented with the aim of giving a historical perspective, while also emphasizing more recentefforts which have sought to improve its accuracy. In addition to technical details, we discussa range of recent applications that illustrate the necessity of including dispersion interactionsin DFT. This review highlights the value of the vdW-DF method as a general-purpose method,not only for dispersion bound systems, but also in densely packed systems where these typesof interactions are traditionally thought to be negligible.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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