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Van der Waals densi...
Van der Waals density functional calculations of binding in molecular crystals
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- Berland, Kristian, 1983 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Borck, O. (författare)
- Norges teknisk-naturvitenskapelige universitet (NTNU),Norwegian University of Science and Technology (NTNU)
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- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- Elsevier BV, 2011
- 2011
- Engelska.
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655. ; 182:9, s. 1800-1804
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Abstract
Ämnesord
Stäng
- A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92 (2004) 246401] for efficient first-principle accounts of structure and cohesion in molecular crystals. Since then, modifications of the original vdW-DF version (identified as vdW-DF1) have been proposed, and there is also a new version called vdW-DF2 [Phys. Rev. B 82 (2010) 081101(R)], within the vdW-DF framework. Here we investigate the performance and nature of the modifications and the new version for the binding of a set of simple molecular crystals: hexamine, dodecahedrane, C60, and graphite. These extended systems provide benchmarks for computational methods dealing with sparse matter. We show that a previously documented enhancement of non-local correlations of vdW-DF1 over an asymptotic atom-based account close to and a few A beyond binding separation persists in vdW-DF2. The calculation and analysis of the binding in molecular crystals require appropriate computational tools. In this paper, we also present details on our real-space parallel implementation of the vdW-DF correlation and on the method used to generate asymptotic atom-based pair potentials based on vdW-DF.
Ämnesord
- 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)
Nyckelord
- enthalpies
- model
- Density functional theory
- energy
- sublimation
- C60
- accurate
- Molecular crystals
- surface
- x-ray
- generalized gradient approximation
- vdW-DF
- Graphite
- Cage molecules
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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