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

Stefan MaintzInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1 52056 Aachen GermanyVolker L. DeringerInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1 52056 Aachen GermanyAndrei L. TchougréeffDepartment of Chemistry Moscow State University, Vorobyevy Gory 1 Moscow 119992 RussiaRichard DronskowskiInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1 52056 Aachen Germany

2016en

ABI

Annotatsiya

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.

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Identifikatorlar

DOI: 10.1002/jcc.24300

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