title: Ab initio electronic structure of quasi-two-dimensional materials: A "native" Gaussian-plane wave approach.
abstract: Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is "native" to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory - density functional theory, GW approximation and Bethe-Salpeter equation - are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.
authors.affiliation: Graphene Research Centre and CA2DM, National University of Singapore, Singapore 117542, Singapore and Singapore Synchrotron Light Source, National University of Singapore, Singapore 117603, Singapore.
authors.forename: Paolo E
authors.initials: PE
authors.lastname: Trevisanutto
authors.affiliation: Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Vignale