“LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT” (2016), by Stefan Maintz et al. Physics and Astronomy research paper. Original abstract below, unchanged. No free PDF was found.

LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff et al. · February 24, 2016 · Physics and Astronomy

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.

Source page DOI: 10.1002/jcc.24300