TY - JOUR A1 - Rodrigues Pela, Ronaldo A1 - Hsiao, Ching-Lien A1 - Hultman, Lars A1 - Birch, Jens A1 - Gueorguiev, Gueorgui Kostov T1 - Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G0W0 and BSE methods JF - Physical Chemistry Chemical Physics Y1 - 2024 U6 - https://doi.org/10.1039/D3CP05295H VL - 26 SP - 7504 EP - 7514 PB - Royal Society of Chemistry ER - TY - JOUR A1 - Rodrigues Pela, Ronaldo A1 - Vona, Cecilia A1 - Lubeck, Sven A1 - Alex, Ben A1 - Gonzalez Oliva, Ignacio A1 - Draxl, Claudia T1 - Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2 JF - npj Comput. Mater. Y1 - 2024 U6 - https://doi.org/10.1038/s41524-024-01253-2 VL - 10 SP - 77 ER - TY - JOUR A1 - Clausecker, Robert A1 - Lemire, Daniel A1 - Schintke, Florian T1 - Faster Positional‐Population Counts for AVX2, AVX‐512, and ASIMD JF - Concurrency and Computation: Practice and Experience Y1 - 2025 U6 - https://doi.org/10.1002/cpe.70435 SN - 1532-0626 VL - 37 IS - 27-28 PB - Wiley ER - TY - JOUR A1 - Rodrigues Pelá, Ronaldo A1 - Draxl, Claudia T1 - Speeding up all-electron real-time TDDFT demonstrated by the exciting package JF - Comput. Phys. Commun. Y1 - 2024 U6 - https://doi.org/10.1016/j.cpc.2024.109292 VL - 304 SP - 109292 ER - TY - JOUR A1 - Caruso, Fabio A1 - Sentef, Michael A1 - Attaccalite, Claudio A1 - Bonitz, Michael A1 - Draxl, Claudia A1 - De Giovannini, Umberto A1 - Eckstein, Martin A1 - Ernstorfer, Ralph A1 - Fechner, Michael A1 - Grüning, Myrta A1 - Hübener, Hannes A1 - Joost, Jan-Philip A1 - Juraschek, Dominik A1 - Karrasch, Christoph A1 - Marvin Kennes, Dante A1 - Latini, Simone A1 - Lu, I-Te A1 - Neufeld, Ofer A1 - Perfetto, Enrico A1 - Rettig, Laurenz A1 - Rodrigues Pelá, Ronaldo A1 - Rubio, Angel A1 - Rudzinski, Joseph A1 - Ruggenthaler, Michael A1 - Sangalli, Davide A1 - Schüler, Michael A1 - Shallcross, Samuel A1 - Sharma, Sangeeta A1 - Stefanucci, Gianluca A1 - Werner, Philipp T1 - The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling JF - J. Phys. Mater. Y1 - 2026 U6 - https://doi.org/10.1088/2515-7639/ae1165 VL - 9 IS - 1 ER - TY - JOUR A1 - Läuter, Matthias A1 - Kramer, Tobias T1 - Rotation dynamics and torque efficiency of cometary nuclei JF - Astronomy & Astrophysics N2 - The dynamics of a rigid cometary nucleus is described by the evolutions of its center-of-mass and of its rotation state. Solar irradiation that reaches the surface of a cometary nucleus causes the sublimation of volatiles that form the coma around the nucleus. The sublimation process transfers linear momentum and rotational angular momentum from the nucleus to the surrounding space, and thus affects the dynamics via nongravitational forces and nongravitational torques. With the exception of close approaches to planets, these torques exert the dominant influence on the rotation states of cometary nuclei. The Rosetta mission 2014-2016 accompanying comet 67P/Churyumov-Gerasimenko provides the longest continuous observational data to track its rotation state. In particular, the data set encompasses the direction of the angular velocity, denoted by ω, and the angular frequency |ω|over a time period of approximately 700 days. The observed change of the rotation state is not explained by a low heat conductivity thermophysical model in combination with a homogeneous surface ice coverage of comet 67P. Spatially and/or temporally varying weights for effective active fraction with respect to a prescribed set of surface regions provide a potential solution to this problem. Here, we present a methodology for classifying the surface based on vectorial efficiency of the torque. On any cometary surface without geometric symmetry, the methodology highlights the decomposition into eight characteristic regions that encode the signs of torque efficiency with respect to all vector components. This decomposition is divided into two subsets of four regions each of which is located in one of both hemispheric regions. We analyze in detail rotation states close to lowest energy and different thermophysical models, and we discuss how the uncertainties of observations affect the model parameters. We study the occurrence of these regions for an oblate ellipsoid, a nearprolate ellipsoid, a bilobed shape, and a shape model analogous to that of comet 67P. The sensitivity analysis for comet 67P indicates that the observations constrain only one of the eight weights uniquely. The other directions are poorly constrained and show the limitation of the rotational data to determine the regional activity on comet 67P. Y1 - 2025 U6 - https://doi.org/10.1051/0004-6361/202553845 VL - 699 SP - A75 ER - TY - JOUR A1 - Rossi, Thomas A1 - Qiao, Lu A1 - Dykstra, Conner P. A1 - Rodrigues Pelá, Ronaldo A1 - Gnewkow, Richard A1 - Wallick, Rachel F. A1 - Burke, John H. A1 - Nicholas, Erin A1 - March, Anne-Marie A1 - Doumy, Gilles A1 - Buchholz, D. Bruce A1 - Deparis, Christiane A1 - Zuñiga-Pérez, Jesus A1 - Weise, Michael A1 - Ellmer, Klaus A1 - Fondell, Mattis A1 - Draxl, Claudia A1 - van der Veen, Renske T1 - Dynamic control of X-ray core-exciton resonances by Coulomb screening in photoexcited semiconductors JF - Communications Materials Y1 - 2025 U6 - https://doi.org/10.1038/s43246-025-00909-w VL - 6 SP - 191 ER - TY - JOUR A1 - Hawthorne, Felipe A1 - Raulino, Paulo R. E. A1 - Rodrigues Pelá, Ronaldo A1 - Woellner, Cristiano F. T1 - Efficient and Accurate Machine Learning Interatomic Potential for Graphene: Capturing Stress–Strain and Vibrational Properties JF - The Journal of Physical Chemistry C Y1 - 2025 U6 - https://doi.org/10.1021/acs.jpcc.5c03470 VL - 129 SP - 16319 EP - 16326 ER - TY - JOUR A1 - Clausecker, Robert A1 - Lemire, Daniel A1 - Schintke, Florian T1 - Faster Positional-Population Counts for AVX2, AVX-512, and ASIMD JF - CoRR Y1 - 2024 U6 - https://doi.org/10.48550/arXiv.2412.16370 VL - abs/2412.16370 SP - 1 EP - 23 ER - TY - CHAP A1 - Läuter, Matthias A1 - Kramer, Tobias A1 - Rubin, Martin A1 - Altwegg, Kathrin T1 - Determination of the ice composition near the surface of comet 67P/Churyumov-Gerasimenko T2 - Europlanet Science Congress N2 - During the apparition of comet 67P/Churyumov-Gerasimenko (67P/C-G) solar irradiation causes varying rates for sublimation of volatile species from the cometary nucleus. Because sublimation processes take place close to the cometary surface, the relative abundance of volatiles in the coma and the ice composition are related to each other. To quantify this relation we assume a model for the expansion of a collisionless gas from the surface into the surrounding space. We use an inverse model approach to relate the in situ measurements of gas densities from the two Rosetta instruments COPS (COmet Pressure Sensor) and DFMS (Double Focusing Mass Spectrometer) at the positions of the spacecraft to the locations of surface gas emissions during the Rosetta mission 2014-2016. We assume the temporally integrated gas emissions to be representative for the ice composition close to the surface. Our analysis shows characteristic differences in the ice compositions between both hemispheres of 67P/C-G. In particular CO2 ice has a reduced abundance on the northern hemisphere. In contrast to the hemispherical differences, the two lobes do not show significant differences in terms of their ice composition. Y1 - 2022 U6 - https://doi.org/10.5194/epsc2022-826 SP - EPSC2022-826 ER -