Are we van der Waals ready?
2012; IOP Publishing; Volume: 24; Issue: 42 Linguagem: Inglês
10.1088/0953-8984/24/42/424218
ISSN1361-648X
AutoresTorbjörn Björkman, Andris Guļāns, Arkady V. Krasheninnikov, R. M. Nieminen,
Tópico(s)Inorganic Chemistry and Materials
ResumoWe apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to 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 the 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.
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