@article{LeserHilbrichDraxletal., author = {Leser, Ulf and Hilbrich, Marcus and Draxl, Claudia and Eisert, Peter and Grunske, Lars and Hostert, Patrick and Kainm{\"u}ller, Dagmar and Kao, Odej and Kehr, Birte and Kehrer, Timo and Koch, Christoph and Markl, Volker and Meyerhenke, Henning and Rabl, Tilmann and Reinefeld, Alexander and Reinert, Knut and Ritter, Kerstin and Scheuermann, Bj{\"o}rn and Schintke, Florian and Schweikardt, Nicole and Weidlich, Matthias}, title = {The Collaborative Research Center FONDA}, series = {Datenbank-Spektrum}, volume = {21}, journal = {Datenbank-Spektrum}, number = {3}, doi = {10.1007/s13222-021-00397-5}, pages = {255 -- 260}, language = {en} } @article{RodriguesPelaDraxl, author = {Rodrigues Pel{\´a}, Ronaldo and Draxl, Claudia}, title = {Ehrenfest dynamics implemented in the all-electron package exciting}, series = {Electron. Struct.}, volume = {4}, journal = {Electron. Struct.}, doi = {10.1088/2516-1075/ac7afc}, pages = {037001}, abstract = {Ehrenfest dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable computational cost. Among other possibilities, it allows for assessing in real time electronic excitations generated by ultra-fast laser pulses, as e.g., in pump-probe spectroscopy, and their coupling to the nuclear vibrations even beyond the linear regime. In this work, we present its implementation in the all-electron full-potential package exciting. Three cases are presented as examples: diamond and cubic boron nitride (BN) relaxed after an initial lattice distortion, and cubic BN exposed to a laser pulse. Comparison with the Octopus code exhibits good agreement.}, language = {en} } @article{RodriguesPelaDraxl, author = {Rodrigues Pela, Ronaldo and Draxl, Claudia}, title = {Speeding up all-electron real-time TDDFT demonstrated by the exciting package}, doi = {10.48550/arXiv.2403.04351}, language = {en} } @article{RodriguesPelaVonaLubecketal., author = {Rodrigues Pela, Ronaldo and Vona, Cecilia and Lubeck, Sven and Alex, Ben and Gonzalez Oliva, Ignacio and Draxl, Claudia}, title = {Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2}, series = {npj Comput. Mater.}, volume = {10}, journal = {npj Comput. Mater.}, doi = {10.1038/s41524-024-01253-2}, pages = {77}, language = {en} }