title: LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.
abstract: The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom-projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond-weighted distribution function (BWDF). The software is offered free-of-charge for non-commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Maintz
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
authors.forename: Volker L
authors.initials: VL
authors.lastname: Deringer
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.|Department of Chemistry, Moscow State University, Vorobyevy Gory 1, Moscow, 119992, Russia.|Moscow Center for Continuous Mathematical Education, Bol. Vlasyevskiy per. 11, Moscow, 119002, Russia.
authors.forename: Andrei L
authors.initials: AL
authors.lastname: Tchougréeff
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.|Jülich-Aachen Research Alliance, JARA-HPC, RWTH Aachen University, 52056, Aachen, Germany.
authors.forename: Richard
authors.initials: R
authors.lastname: Dronskowski
keywords: COHP; DFT; chemical bonding; plane waves; projection