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 in:Journal of physics. Condensed matter 2012-10, Vol.24 (42), p.424218-424218
Main Authors: Björkman, T, Gulans, A, Krasheninnikov, A V, Nieminen, R M
Format: Article
Language:English
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.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/42/424218