Are we van der Waals ready?

A1 Journal article (refereed)


Internal Authors/Editors


Publication Details

List of Authors: T Björkman, A Gulans, A V Krasheninnikov, R M Nieminen
Publication year: 2012
Journal: Journal of Physics: Condensed Matter
Volume number: 24
Issue number: 42
eISSN: 1361-648X


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.

Last updated on 2020-25-01 at 03:11