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...

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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:
Software News and Updates
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

Internet

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

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