Publikationen

2020

Zeitschriftenartikel

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)

MPG.PuRe

DOI

supplementary-material

Zeitschriftenartikel

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)

MPG.PuRe

DOI

publisher-version

ZIP

Zeitschriftenartikel

Quantitative sampling of atomic-scale electromagnetic waveforms

D. Peller, C. Roelcke, L. Z. Kastner, T. Buchner, A. Neef, J. Hayes, F. Bonafé, D. Sidler, M. Ruggenthaler, A. Rubio, R. Huber, J. Repp

Nature Photonics xx (xx), xx-xx (2020)

MPG.PuRe

DOI

ZIP

Suchergebnisse

Zeitschriftenartikel (3)