: Polyethylene and graphite crystals as test cases

Abstract

A semiempirical addition of dispersive forces to conventional densityfunctionals (DFT-D) has been implemented into a pseudopotential plane-wavecode. Test calculations on the benzene dimer reproduced the resultsobtained by using localized basis set, provided that the latter arecorrected for the basis set superposition error. By applying theDFT-D/plane-wave approach a substantial agreement with experimentsis found for the structure and energetics of polyethylene and graphite,two typical solids that are badly described by standard local andsemilocal density functionals. � 2008 Wiley Periodicals, Inc. J ComputChem, 2009