Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 37, Issue 11, Pages 1030-1035Publisher
WILEY
DOI: 10.1002/jcc.24300
Keywords
chemical bonding; plane waves; DFT; projection; COHP
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [SFB 917]
- German National Academic Foundation (Studienstiftung des deutschen Volkes)
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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 noncommercial research. (C) 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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