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Journal Article (2)

2020
Journal Article
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations
F. Bonafé, B. Aradi, B. Hourahine, C. R. Medrano, F. J. Hernández, T. Frauenheim, C. G. Sánchez
Journal of Chemical Theory and Computation 16 (7), 4454–4469 (2020)
Journal Article
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim
The Journal of Chemical Physics 152 (12), 124101 (2020)
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