LOBSTER: A tool to extract chemical bonding from plane wave based DFT
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. (c) 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
J. Comput. Chem.