title: noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique.
abstract: The treatment of van der Waals interactions in density functional theory is an important field of ongoing research. Among different approaches developed recently to capture these non-local interactions, the van der Waals density functional (vdW-DF) developed in the groups of Langreth and Lundqvist is becoming increasingly popular. It does not rely on empirical parameters, and has been successfully applied to molecules, surface systems, and weakly-bound solids. As the vdW-DF requires the evaluation of a six-dimensional integral, it scales, however, unfavorably with system size. In this work, we present a numerically efficient implementation based on the Monte-Carlo technique for multi-dimensional integration. It can handle different versions of vdW-DF. Applications range from simple dimers to complex structures such as molecular crystals and organic molecules physisorbed on metal surfaces.
authors.affiliation: Chair for Atomistic Modelling and Design of Materials, Montanuniversität Leoben, Franz-Josef-Straße 18, A-8700 Leoben, Austria.
authors.forename: Dmitrii
authors.initials: D
authors.lastname: Nabok
authors.forename: Peter
authors.initials: P
authors.lastname: Puschnig
authors.forename: Claudia
authors.initials: C
authors.lastname: Ambrosch-Draxl