Cargando…

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

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 materi...

Descripción completa

Detalles Bibliográficos
Autores principales: Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067632/
https://www.ncbi.nlm.nih.gov/pubmed/26914535
http://dx.doi.org/10.1002/jcc.24300
_version_ 1782460679506100224
author Maintz, Stefan
Deringer, Volker L.
Tchougréeff, Andrei L.
Dronskowski, Richard
author_facet Maintz, Stefan
Deringer, Volker L.
Tchougréeff, Andrei L.
Dronskowski, Richard
author_sort Maintz, Stefan
collection PubMed
description 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.
format Online
Article
Text
id pubmed-5067632
institution National Center for Biotechnology Information
language English
publishDate 2016
publisher John Wiley and Sons Inc.
record_format MEDLINE/PubMed
spelling pubmed-50676322016-11-01 LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT Maintz, Stefan Deringer, Volker L. Tchougréeff, Andrei L. Dronskowski, Richard J Comput Chem Software News and Updates 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. John Wiley and Sons Inc. 2016-02-24 2016-04-30 /pmc/articles/PMC5067632/ /pubmed/26914535 http://dx.doi.org/10.1002/jcc.24300 Text en © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs (http://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Software News and Updates
Maintz, Stefan
Deringer, Volker L.
Tchougréeff, Andrei L.
Dronskowski, Richard
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title_full LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title_fullStr LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title_full_unstemmed LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title_short LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
title_sort lobster: a tool to extract chemical bonding from plane‐wave based dft
topic Software News and Updates
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067632/
https://www.ncbi.nlm.nih.gov/pubmed/26914535
http://dx.doi.org/10.1002/jcc.24300
work_keys_str_mv AT maintzstefan lobsteratooltoextractchemicalbondingfromplanewavebaseddft
AT deringervolkerl lobsteratooltoextractchemicalbondingfromplanewavebaseddft
AT tchougreeffandreil lobsteratooltoextractchemicalbondingfromplanewavebaseddft
AT dronskowskirichard lobsteratooltoextractchemicalbondingfromplanewavebaseddft