Are we van der Waals ready?

J Phys Condens Matter

COMP-Aalto University School of Science, PO Box 11100, 00076 Aalto, Finland.

Published: October 2012

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.

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http://dx.doi.org/10.1088/0953-8984/24/42/424218DOI Listing

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