| Are we van der Waals ready? | |
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MedLine Citation:
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PMID: 23032078 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals. |
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Authors:
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T Björkman; A Gulans; A V Krasheninnikov; R M Nieminen |
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Publication Detail:
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Type: Journal Article Date: 2012-10-03 |
Journal Detail:
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Title: Journal of physics. Condensed matter : an Institute of Physics journal Volume: 24 ISSN: 1361-648X ISO Abbreviation: J Phys Condens Matter Publication Date: 2012 Oct |
Date Detail:
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Created Date: 2012-10-04 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: England |
Other Details:
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Languages: eng Pagination: 424218 Citation Subset: IM |
Affiliation:
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COMP-Aalto University School of Science, PO Box 11100, 00076 Aalto, Finland. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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