Are we van der Waals ready?

Torbjörn Björkman, A Gulans, A V Krasheninnikov, R M Nieminen

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

124 Citeringar (Scopus)

Sammanfattning

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.
OriginalspråkOdefinierat/okänt
Sidor (från-till)
TidskriftJournal of Physics: Condensed Matter
Volym24
Utgåva42
DOI
StatusPublicerad - 2012
MoE-publikationstypA1 Tidskriftsartikel-refererad

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