DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB...

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Detalles Bibliográficos
Autores: Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitric, T., Dominguez, A., Ehlert, S., Elstner, M., Van Der Heide, T., Hermann, J., Irle, S., Kranz, J.J., Köhler, C., Kowalczyk, T., Kubar, T., Lee, I.S., Lutsker, V., Maurer, R.J., Min, S.K., Mitchell, I., Negre, C., Niehaus, T.A., Niklasson, A.M.N., Page, A.J., Pecchia, A., Penazzi, G., Persson, M.P., Rezac, J., Sanchez, Cristian Gabriel, Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V.W.Z., Frauenheim, T.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/140877
Acceso en línea:http://hdl.handle.net/11336/140877
Access Level:acceso abierto
Palabra clave:density functional tight binding
DFTB+
DFT
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
Descripción
Sumario:DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

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