| Literature DB >> 23032078 |
T Björkman1, A Gulans, A V Krasheninnikov, R M Nieminen.
Abstract
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.Mesh:
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Year: 2012 PMID: 23032078 DOI: 10.1088/0953-8984/24/42/424218
Source DB: PubMed Journal: J Phys Condens Matter ISSN: 0953-8984 Impact factor: 2.333