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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24300
|2 doi
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|a eng
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| 100 |
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|a Maintz, Stefan
|e verfasserin
|4 aut
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|a LOBSTER
|b A tool to extract chemical bonding from plane-wave based DFT
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|c 2016
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|a Text
|b txt
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|a ƒaComputermedien
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|a Date Completed 27.07.2016
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|a Date Revised 26.03.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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|a 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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|a News
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|a COHP
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|a DFT
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|a chemical bonding
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|a plane waves
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|a projection
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|a Deringer, Volker L
|e verfasserin
|4 aut
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|a Tchougréeff, Andrei L
|e verfasserin
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|a Dronskowski, Richard
|e verfasserin
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|i Enthalten in
|t Journal of computational chemistry
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|g 37(2016), 11 vom: 30. Apr., Seite 1030-5
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|g volume:37
|g year:2016
|g number:11
|g day:30
|g month:04
|g pages:1030-5
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|u http://dx.doi.org/10.1002/jcc.24300
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