Are we van der Waals ready?

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

Tutkimustuotos: LehtiartikkeliArtikkeliTieteellinenvertaisarvioitu

124 Sitaatiot (Scopus)

Abstrakti

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.
AlkuperäiskieliEi tiedossa
Sivut
JulkaisuJournal of Physics: Condensed Matter
Vuosikerta24
Numero42
DOI - pysyväislinkit
TilaJulkaistu - 2012
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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