@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}, volume = {26}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry}, arxiv = {http://arxiv.org/abs/https://arxiv.org/abs/2309.14889}, doi = {10.1039/D3CP05295H}, pages = {7504 -- 7514}, year = {2024}, language = {en} } @article{RodriguesPelaVonaLubecketal.2024, 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}, volume = {10}, journal = {npj Comput. Mater.}, arxiv = {http://arxiv.org/abs/https://arxiv.org/abs/2310.04198}, doi = {10.1038/s41524-024-01253-2}, pages = {77}, year = {2024}, language = {en} } @article{RodriguesPelaDraxl2024, author = {Rodrigues Pel{\´a}, Ronaldo and Draxl, Claudia}, title = {Speeding up all-electron real-time TDDFT demonstrated by the exciting package}, volume = {304}, journal = {Comput. Phys. Commun.}, arxiv = {http://arxiv.org/abs/https://arxiv.org/abs/2403.04351}, doi = {10.1016/j.cpc.2024.109292}, pages = {109292}, year = {2024}, language = {en} } @article{CarusoSentefAttaccaliteetal.2026, author = {Caruso, Fabio and Sentef, Michael and Attaccalite, Claudio and Bonitz, Michael and Draxl, Claudia and De Giovannini, Umberto and Eckstein, Martin and Ernstorfer, Ralph and Fechner, Michael and Gr{\"u}ning, Myrta and H{\"u}bener, Hannes and Joost, Jan-Philip and Juraschek, Dominik and Karrasch, Christoph and Marvin Kennes, Dante and Latini, Simone and Lu, I-Te and Neufeld, Ofer and Perfetto, Enrico and Rettig, Laurenz and Rodrigues Pel{\´a}, Ronaldo and Rubio, Angel and Rudzinski, Joseph and Ruggenthaler, Michael and Sangalli, Davide and Sch{\"u}ler, Michael and Shallcross, Samuel and Sharma, Sangeeta and Stefanucci, Gianluca and Werner, Philipp}, title = {The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling}, volume = {9}, journal = {J. Phys. Mater.}, number = {1}, arxiv = {http://arxiv.org/abs/2501.06752}, doi = {10.1088/2515-7639/ae1165}, year = {2026}, language = {en} } @article{RossiQiaoDykstraetal.2025, author = {Rossi, Thomas and Qiao, Lu and Dykstra, Conner P. and Rodrigues Pel{\´a}, Ronaldo and Gnewkow, Richard and Wallick, Rachel F. and Burke, John H. and Nicholas, Erin and March, Anne-Marie and Doumy, Gilles and Buchholz, D. Bruce and Deparis, Christiane and Zu{\~n}iga-P{\´e}rez, Jesus and Weise, Michael and Ellmer, Klaus and Fondell, Mattis and Draxl, Claudia and van der Veen, Renske}, title = {Dynamic control of X-ray core-exciton resonances by Coulomb screening in photoexcited semiconductors}, volume = {6}, journal = {Communications Materials}, arxiv = {http://arxiv.org/abs/2412.01945}, doi = {10.1038/s43246-025-00909-w}, pages = {191}, year = {2025}, language = {en} } @article{HawthorneRaulinoRodriguesPelaetal.2025, author = {Hawthorne, Felipe and Raulino, Paulo R. E. and Rodrigues Pel{\´a}, Ronaldo and Woellner, Cristiano F.}, title = {Efficient and Accurate Machine Learning Interatomic Potential for Graphene: Capturing Stress-Strain and Vibrational Properties}, volume = {129}, journal = {The Journal of Physical Chemistry C}, arxiv = {http://arxiv.org/abs/2505.12140}, doi = {10.1021/acs.jpcc.5c03470}, pages = {16319 -- 16326}, year = {2025}, language = {en} } @inproceedings{BrookFullerSwinburneetal.2022, 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}, year = {2022}, 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{RodriguesPelaDraxl2022, author = {Rodrigues Pel{\´a}, Ronaldo and Draxl, Claudia}, title = {Ehrenfest dynamics implemented in the all-electron package exciting}, volume = {4}, journal = {Electron. Struct.}, doi = {10.1088/2516-1075/ac7afc}, pages = {037001}, year = {2022}, 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{QiaoRodriguesPelaDraxl2026, author = {Qiao, Lu and Rodrigues Pel{\´a}, Ronaldo and Draxl, Claudia}, title = {First-principles approach to ultrafast pump-probe spectroscopy in solids}, arxiv = {http://arxiv.org/abs/2509.07612}, year = {2026}, language = {en} } @article{RayaMorenoDaschFarahanietal.2026, author = {Raya-Moreno, Mart{\´i} and Dasch, Noah Alexy and Farahani, Nasrin and Gonzalez Oliva, Ignacio and Gulans, Andris and Hossain, Manoar and Kleine, Hannah and Kuban, Martin and Lubeck, Sven and Maurer, Benedikt and Pavone, Pasquale and Peschel, Fabian and Popova-Gorelova, Daria and Qiao, Lu and Richter, Elias and Rigamonti, Santiago and Rodrigues Pel{\´a}, Ronaldo and Sinha, Kshitij and Speckhard, Daniel T. and Tillack, Sebastian and Tumakov, Dmitry and Hong, Seokhyun and Uzulis, Janis and Voiculescu, Mara and Vona, Cecilia and Yang, Mao and Draxl, Claudia}, title = {An exciting approach to theoretical spectroscopy}, arxiv = {http://arxiv.org/abs/2601.11388}, year = {2026}, language = {en} }