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

2016; Wiley; Volume: 37; Issue: 11 Linguagem: Inglês

10.1002/jcc.24300

1096-987X

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff, Richard Dronskowski,

Machine Learning in Materials Science

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.