Are we van der Waals ready?

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...

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Bibliographic Details
Published inJournal of physics. Condensed matter Vol. 24; no. 42; p. 424218
Main Authors Björkman, T, Gulans, A, Krasheninnikov, A V, Nieminen, R M
Format Journal Article
LanguageEnglish
Published England IOP Publishing 24.10.2012
Subjects
Approximation
Binding energy
Bonding strength
Computer Simulation
Condensed matter
Density
Elastic constants
Elasticity
Functionals
Hydrophobic and Hydrophilic Interactions
Inorganic Chemicals - chemistry
Mathematical analysis
Models, Chemical
Quantum Theory
Thermodynamics
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Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/42/424218