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Harris-type van der...
Harris-type van der Waals density functional scheme
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- Berland, Kristian, 1983 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Londero, Elisa, 1982 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Schröder, Elsebeth, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2013
- 2013
- Engelska.
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Ingår i: Physical Review B - Condensed Matter and Materials Physics. - 2469-9950 .- 2469-9969. ; 88:4
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http://publications.... (primary) (free)
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Biomolecular systems that involve thousands of atoms are difficult to address with standard density functional theory (DFT) calculations. With the development of sparse-matter methods such as the van der Waals density functional (vdW-DF) method [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], it is now possible to include the dispersive forces in DFT which are necessary to describe the cohesion and behavior of these systems. vdW-DF implementations can be as efficient as those for traditional DFT. Yet, the computational costs of self-consistently determining the electron wave functions and hence the kinetic-energy repulsion still limit the scope of sparse-matter DFT. We propose to speed up sparse-matter calculations by using the Harris scheme [J. Harris, Phys. Rev. B 31, 1770 (1985)]; that is, we propose to perform electronic relaxations only for separated fragments (molecules) and use a superposition of fragment densities as a starting point to obtain the total energy non-self-consistently. We evaluate the feasibility of this approach for an adaption of the Harris scheme for non-self-consistent vdW-DF (sfd-vdW-DF). We study four molecular dimers with varying degrees of polarity and find that the sfd scheme accurately reproduces standard non-self-consistent vdW-DF for van der Waals dominated systems but is less accurate for those dominated by polar interactions. Results for the S22 set of typical organic molecular dimers are promising.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (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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