DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- Hourahine, Benjamin
- Aradi, Bálint
- Blum, Volker
- Bonafé, Franco
- Buccheri, Alexander
- Camacho, Cristopher
- Cevallos, Caterina
- Deshaye, Megan Y.
- Dumitrică, Traian
- Dominguez, Adriel
- Ehlert, Sebastian
- Elstner, Marcus
- van der Heide, Tammo
- Hermann, Jan
- Irle, Stephan
- Kranz, J. J.
- Köhler, Christof
- Kowalczyk, Tim
- Kubař, Tomáš
- Lee, I. S.
- Lutsker, Vitalij
- Maurer, Reinhard J.
- Min, Seung Kyu
- Mitchell, Izaac
- Negre, C.
- Niehaus, Thomas A.
- Niklasson, Anders M. N.
- Page, Alister J.
- Pecchia, Alessandro
- Penazzi, Gabriele
- Persson, Martin P.
- Řezáč, Jan
- Sánchez, Cristián G.
- Sternberg, Michael
- Stöhr, Martin
- Stuckenberg, F.
- Tkatchenko, Alexandre
- Yu, V. W.-z.
- Frauenheim, Thomas
Publication date
July 2023
DOIAbstract
Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for the xTB hamiltonian dipoles Born charges and derivatives can now be calculated for a subset of the desired atoms (similar to the Hessian). Changed Binary output is done using stream I/O to enable processing of those files in Python or C. The BinaryAccessTypes option can be used to restore the old (compiler dependent) sequential I/O. Fixed Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.When publishing results obtained with DFTB+, please cite it using the metadata from 'preferred-citation'
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