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...
Autores principales: | , , , |
---|---|
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 |