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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Podrobná bibliografia

Vydané v:	The Journal of chemical physics Ročník 152; číslo 12; s. 124101
Hlavní autori:	Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Buccheri, A, Camacho, C, Cevallos, C, Deshaye, M Y, Dumitrică, T, Dominguez, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J J, Köhler, C, Kowalczyk, T, Kubař, 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, Řezáč, J, Sánchez, C G, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, V W-Z, Frauenheim, T
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 31.03.2020
ISSN:	1089-7690, 1089-7690
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