@inproceedings{BrookFullerSwinburneetal., author = {Brook, Glenn and Fuller, Douglas and Swinburne, John and Christgau, Steffen and L{\"a}uter, Matthias and Rodrigues Pel{\´a}, Ronaldo and Lewin, Stein and Christian, Tuma and Steinke, Thomas}, title = {An Early Scalability Study of Omni-Path Express}, address = {Hamburg}, organization = {ISC 2022 IXPUG}, doi = {10.13140/RG.2.2.21353.57442}, pages = {8}, abstract = {This work provides a brief description of Omni-Path Express and the current status of its development, stability, and performance. Basic benchmarks that highlight the gains of OPX over PSM2 are provided, and the results of an initial performance and scalability study of several applications are presented.}, 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{RodriguesPelaHsiaoHultmanetal.2024, author = {Rodrigues Pela, Ronaldo and Hsiao, Ching-Lien and Hultman, Lars and Birch, Jens and Gueorguiev, Gueorgui Kostov}, title = {Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G0W0 and BSE methods}, series = {Physical Chemistry Chemical Physics}, volume = {26}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry}, doi = {10.1039/D3CP05295H}, pages = {7504 -- 7514}, year = {2024}, 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} } @article{RodriguesPelaDraxl, author = {Rodrigues Pel{\´a}, Ronaldo and Draxl, Claudia}, title = {Speeding up all-electron real-time TDDFT demonstrated by the exciting package}, series = {Comput. Phys. Commun.}, volume = {304}, journal = {Comput. Phys. Commun.}, doi = {10.1016/j.cpc.2024.109292}, pages = {109292}, language = {en} }