@article{OrgisLaeuterHandorfetal.2017, author = {Orgis, Thomas and L{\"a}uter, Matthias and Handorf, D{\"o}rthe and Dethloff, Klaus}, title = {Baroclinic waves on the β plane using low-order Discontinuous Galerkin discretisation}, volume = {339}, journal = {Journal of Computational Physics}, doi = {10.1016/j.jcp.2017.03.029}, pages = {461 -- 481}, year = {2017}, abstract = {A classic Discontinuous Galerkin Method with low-order polynomials and explicit as well as semi-implicit time-stepping is applied to an atmospheric model employing the Euler equations on the β plane. The method, which was initially proposed without regard for the source terms and their balance with the pressure gradient that dominates atmospheric dynamics, needs to be adapted to be able to keep the combined geostrophic and hydrostatic balance in three spatial dimensions. This is achieved inside the discretisation through a polynomial mapping of both source and flux terms without imposing filters between time steps. After introduction and verification of this balancing, the realistic development of barotropic and baroclinic waves in the model is demonstrated, including the formation of a retrograde Rossby wave pattern. A prerequesite is the numerical solution of the thermal wind equation to construct geostrophically balanced initial states in z coordinates with arbitrary prescribed zonal wind profile, offering a new set of test cases for atmospheric models employing z coordinates. The resulting simulations demonstrate that the balanced low-order Discontinous Galerkin discretisation with polynomial degrees down to k=1 can be a viable option for atmospheric modelling.}, language = {en} } @article{HermannEhrigGolasetal.2014, author = {Hermann, Frank and Ehrig, Hartmut and Golas, Ulrike and Orejas, Fernando}, title = {Formal Analysis of Model Transformations Based on Triple Graph Grammars}, volume = {24}, journal = {Mathematical Structures in Computer Science}, number = {4}, doi = {10.1017/S0960129512000370}, pages = {1 -- 57}, year = {2014}, language = {en} } @article{EhrigGolasHabeletal.2014, author = {Ehrig, Hartmut and Golas, Ulrike and Habel, A. and Lambers, L. and Orejas, Fernando}, title = {M-Adhesive Transformation Systems with Nested Application Conditions. Part 1: Parallelism, Concurreny and Amalgamation}, volume = {24}, journal = {Mathematical Structures in Computer Science}, number = {4}, doi = {10.1017/S0960129512000357}, pages = {1 -- 48}, year = {2014}, language = {en} } @article{GabrielBraatzEhrigetal.2014, author = {Gabriel, Karsten and Braatz, Benjamin and Ehrig, Hartmut and Golas, Ulrike}, title = {Finitary M-Adhesive Categories}, volume = {24}, journal = {Mathematical Structures in Computer Science}, number = {4}, doi = {10.1017/S0960129512000321}, pages = {1 -- 40}, year = {2014}, language = {en} } @article{GolasHabelEhrig2014, author = {Golas, Ulrike and Habel, A. and Ehrig, Hartmut}, title = {Multi-Amalgamation of Rules with Application Conditions in M-Adhesive Categories}, volume = {24}, journal = {Mathematical Structures in Computer Science}, number = {4}, doi = {10.1017/S0960129512000345}, pages = {1 -- 68}, year = {2014}, language = {en} } @article{PotamitisSchaefer2014, author = {Potamitis, Ilyas and Sch{\"a}fer, Patrick}, title = {On Classifying Insects from their Wing-Beat: New Results}, journal = {Ecology and acoustics: emergent properties from community to landscape, Paris, France}, year = {2014}, language = {en} } @article{KruegerGrunzkeGesingetal.2014, author = {Kr{\"u}ger, Jens and Grunzke, Richard and Gesing, Sandra and Breuers, Sebastian and Brinkmann, Andr{\´e} and de la Garza, Luis and Kohlbacher, Oliver and Kruse, Martin and Nagel, Wolfgang and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Sch{\"a}rfe, Charlotta and Steinke, Thomas and Schlemmer, Tobias and Warzecha, Klaus Dieter and Zink, Andreas and Herres-Pawlis, Sonja}, title = {The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations}, volume = {10}, journal = {Journal of Chemical Theory and Computation}, number = {6}, doi = {10.1021/ct500159h}, pages = {2232 -- 2245}, year = {2014}, language = {en} } @article{HaertigMatsuokaMuelleretal.2015, author = {H{\"a}rtig, Hermann and Matsuoka, Satoshi and Mueller, Frank and Reinefeld, Alexander}, title = {Resilience in Exascale Computing (Dagstuhl Seminar 14402)}, volume = {4}, journal = {Dagstuhl Reports}, number = {9}, doi = {10.4230/DagRep.4.9.124}, pages = {124 -- 139}, year = {2015}, language = {en} } @article{TumaSauer2015, author = {Tuma, Christian and Sauer, Joachim}, title = {Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites}, volume = {143}, journal = {The Journal of Chemical Physics}, number = {10}, doi = {10.1063/1.4923086}, pages = {102810-1 -- 102810-13}, year = {2015}, language = {en} } @article{KramerNoack2015, author = {Kramer, Tobias and Noack, Matthias}, title = {Prevailing Dust-transport Directions on Comet 67P/Churyumov-Gerasimenko}, volume = {813}, journal = {The Astrophysical Journal Letters}, number = {2}, doi = {10.1088/2041-8205/813/2/L33}, pages = {L33}, year = {2015}, abstract = {Dust transport and deposition behind larger boulders on the comet 67P/Churyumov-Gerasimenko (67P/C-G) have been observed by the Rosetta mission. We present a mechanism for dust-transport vectors based on a homogeneous surface activity model incorporating in detail the topography of 67P/C-G. The combination of gravitation, gas drag, and Coriolis force leads to specific dust transfer pathways, which for higher dust velocities fuel the near-nucleus coma. By distributing dust sources homogeneously across the whole cometary surface, we derive a global dust-transport map of 67P/C-G. The transport vectors are in agreement with the reported wind-tail directions in the Philae descent area.}, language = {en} } @article{Schaefer2015, author = {Sch{\"a}fer, Patrick}, title = {Scalable time series classification}, journal = {Data Mining and Knowledge Discovery}, doi = {10.1007/s10618-015-0441-y}, pages = {1 -- 26}, year = {2015}, abstract = {Time series classification tries to mimic the human understanding of similarity. When it comes to long or larger time series datasets, state-of-the-art classifiers reach their limits because of unreasonably high training or testing times. One representative example is the 1-nearest-neighbor dynamic time warping classifier (1-NN DTW) that is commonly used as the benchmark to compare to. It has several shortcomings: it has a quadratic time complexity in the time series length and its accuracy degenerates in the presence of noise. To reduce the computational complexity, early abandoning techniques, cascading lower bounds, or recently, a nearest centroid classifier have been introduced. Still, classification times on datasets of a few thousand time series are in the order of hours. We present our Bag-Of-SFA-Symbols in Vector Space classifier that is accurate, fast and robust to noise. We show that it is significantly more accurate than 1-NN DTW while being multiple orders of magnitude faster. Its low computational complexity combined with its good classification accuracy makes it relevant for use cases like long or large amounts of time series or real-time analytics.}, language = {en} } @article{GrunzkeBreuersGesingetal.2013, author = {Grunzke, Richard and Breuers, Sebastian and Gesing, Sandra and Herres-Pawlis, Sonja and Kruse, Martin and Blunk, Dirk and de la Garza, Luis and Packschies, Lars and Sch{\"a}fer, Patrick and Sch{\"a}rfe, Charlotta and Schlemmer, Tobias and Steinke, Thomas and Schuller, Bernd and M{\"u}ller-Pfefferkorn, Ralph and J{\"a}kel, Ren{\´e} and Nagel, Wolfgang and Atkinson, Malcolm and Kr{\"u}ger, Jens}, title = {Standards-based metadata management for molecular simulations}, journal = {Concurrency and Computation: Practice and Experience}, doi = {10.1002/cpe.3116}, year = {2013}, language = {en} } @article{SalemSchintke2021, author = {Salem, Farouk and Schintke, Florian}, title = {Load balancing mechanism for FLESnet}, journal = {CBM Progress Report 2020}, doi = {10.15120/GSI-2021-00421}, pages = {156 -- 157}, year = {2021}, language = {en} } @article{LeserHilbrichDraxletal.2021, 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}, volume = {21}, journal = {Datenbank-Spektrum}, number = {3}, doi = {10.1007/s13222-021-00397-5}, pages = {255 -- 260}, year = {2021}, language = {en} } @article{PathaniaChakrabortyHoefling2021, author = {Pathania, Yogyata and Chakraborty, Dipanjan and H{\"o}fling, Felix}, title = {Continuous demixing transition of binary liquids: finite-size scaling from the analysis of sub-systems}, volume = {4}, journal = {Advances Theory and Simulation}, doi = {10.1002/adts.202000235}, pages = {2000235}, year = {2021}, language = {en} } @article{FroembergHoefling2021, author = {Fr{\"o}mberg, Daniela and H{\"o}fling, Felix}, title = {Generalized master equation for first-passage problems in partitioned spaces}, volume = {54}, journal = {Journal of Physics A: Mathematical and Theoretical}, doi = {10.1088/1751-8121/abf2ec}, pages = {215601}, year = {2021}, language = {en} } @article{KleinEbrahimiViandHoeflingetal.2021, author = {Klein, Rupert and Ebrahimi Viand, Roya and H{\"o}fling, Felix and Delle Site, Luigi}, title = {Nonequilibrium induced by reservoirs: Physico-mathematical model and numerical tests}, volume = {4}, journal = {Advances Theory and Simulation}, doi = {10.1002/adts.202100071}, pages = {2100071}, year = {2021}, language = {en} } @article{GholamiHoeflingKleinetal.2021, author = {Gholami, Abbas and H{\"o}fling, Felix and Klein, Rupert and Delle Site, Luigi}, title = {Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems}, volume = {4}, journal = {Advances Theory and Simulation}, doi = {10.1002/adts.202000303}, pages = {2000303}, year = {2021}, language = {en} } @article{MokhtariPattersonHoefling2022, author = {Mokhtari, Zahra and Patterson, Robert I. A. and H{\"o}fling, Felix}, title = {Spontaneous trail formation in populations of auto-chemotactic walkers}, volume = {24}, journal = {New Journal of Physics}, doi = {10.1088/1367-2630/ac43ec}, pages = {013012}, year = {2022}, 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}, 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{JuhaszSerraLakatosetal.2023, author = {Juhasz, Anett and Serra, Uneri Haymana and Lakatos, Csilla and Vadkerti, Bence and Ragyanszki, Anita and Farkas, Odon and Keki, Sandor and Nagy, Lajos}, title = {The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol}, volume = {47}, journal = {New J. Chem.}, doi = {10.1039/d3nj02747c}, pages = {16096 -- 16107}, year = {2023}, abstract = {The kinetics of the urethane forming reactions of hexamethylene diisocyanate (HDI), 4,4′-dicyclohexyl-methane-diisocyanate (HMDI) and isophorone diisocyanate (IPDI) with butan-1-ol were systematically studied by electrospray ionization mass spectrometry (ESI-MS) in the off-line mode. The reactions were performed in toluene solution in the temperature range of 50-80 °C and perdeuterated butan-1-ol was used for quenching the reaction. The butan-1-ol was employed in high excess to diisocyanates to obtain pseudo first-order rate coefficients. For rendering the kinetics, a simple A → B → C consecutive model was applied and found to adequately describe the observed kinetic behaviors. The corresponding rate coefficients were determined and reactivities of the diisocyanates were found to decrease in the order HDI > IPDI > HMDI. Furthermore, it was observed that the second isocyanate group in HDI, due to the ring formation by intramolecular hydrogen bonds, reacted faster with butan-1-ol after the first isocyanate moiety had reacted. The formation of hydrogen bonding rings was also confirmed by DFT calculations. However, the reactivity of the second isocyanate moiety (after the first one has reacted) did not change significantly in the case of HMDI. From the temperature dependences the apparent activation parameters such as the pre-exponential factors and activation energies were determined. In addition, the reactions were also studied at 80 °C in the presence of tin(II)-2-ethylhexanoate at different concentrations and a mechanism was proposed for the catalytic process.}, language = {en} } @article{JiRagyanszkiFournier2023, author = {Ji, Hongchen and Ragyanszki, Anita and Fournier, Rene A.}, title = {Machine learning estimation of reaction energy barriers}, volume = {1229}, journal = {Computational and Theoretical Chemistry}, doi = {10.1016/j.comptc.2023.114332}, pages = {114332}, year = {2023}, abstract = {We describe a machine learning approach to approximate reaction energy barriers (E), requiring as input only estimates of geometry and energies of reactants and products. Using the dataset of Grambow, Pattanaik, and Green [Sci. Data 7 (1 3 7) (2020)] for reactions involving seven or fewer non-hydrogen atoms, 300 reaction features are computed, and an estimate of E is obtained by fitting a Kernel Ridge Regression (KRR) model with Laplacian kernel to a subset of Density Functional Theory reaction barriers. Our main interest is small energy barriers with the goal of modeling reactions in the interstellar medium and circumstellar envelope. We omitted reactions with E > 40 kcal mol-1 to obtain a subset of 5,276 reactions for 5-fold cross-validation. For this set, the KRR model predicts E with a mean absolute error of 4.13 kcal mol-1 and a root-mean square error of 6.02 kcal mol-1.}, language = {en} } @article{HoeflingDietrich2024, author = {H{\"o}fling, Felix and Dietrich, Siegfried}, title = {Structure of liquid-vapor interfaces: perspectives from liquid state theory, large-scale simulations, and potential grazing-incidence X-ray diffraction}, volume = {160}, journal = {The Journal of Chemical Physics}, arxiv = {http://arxiv.org/abs/2311.06425}, doi = {10.1063/5.0186955}, pages = {104107}, year = {2024}, abstract = {Grazing-incidence X-ray diffraction (GIXRD) is a scattering technique which allows one to characterize the structure of fluid interfaces down to the molecular scale, including the measurement of the surface tension and of the interface roughness. However, the corresponding standard data analysis at non-zero wave numbers has been criticized as to be inconclusive because the scattering intensity is polluted by the unavoidable scattering from the bulk. Here we overcome this ambiguity by proposing a physically consistent model of the bulk contribution which is based on a minimal set of assumptions of experimental relevance. To this end, we derive an explicit integral expression for the background scattering, which can be determined numerically from the static structure factors of the coexisting bulk phases as independent input. Concerning the interpretation of GIXRD data inferred from computer simulations, we account also for the finite sizes of the bulk phases, which are unavoidable in simulations. The corresponding leading-order correction beyond the dominant contribution to the scattered intensity is revealed by asymptotic analysis, which is characterized by the competition between the linear system size and the X-ray penetration depth in the case of simulations. Specifically, we have calculated the expected GIXRD intensity for scattering at the planar liquid--vapor interface of Lennard-Jones fluids with truncated pair interactions via extensive, high-precision simulations. The reported data cover interfacial and bulk properties of fluid states along the whole liquid--vapor coexistence line. A sensitivity analysis demonstrates the robustness of our findings concerning the detailed definition of the mean interface position. We conclude that previous claims of an enhanced surface tension at mesoscopic scales are amenable to unambiguous tests via scattering experiments.}, language = {en} } @article{PolichtMittenzweyDogadovetal.2023, author = {Policht, Veronica R. and Mittenzwey, Henry and Dogadov, Oleg and Katzer, Manuel and Villa, Andrea and Li, Qiuyang and Kaiser, Benjamin and Ross, Aaron M. and Scotognella, Francesco and Zhu, Xiaoyang and Knorr, Andreas and Selig, Malte and Cerullo, Giulio and Dal Conte, Stefano}, title = {Time-domain observation of interlayer exciton formation and thermalization in a MoSe2/WSe2 heterostructure}, volume = {14}, journal = {Nature Communications}, publisher = {Springer Nature}, doi = {10.1038/s41467-023-42915-x}, pages = {1 -- 9}, year = {2023}, abstract = {Vertical heterostructures of transition metal dichalcogenides (TMDs) host interlayer excitons with electrons and holes residing in different layers. With respect to their intralayer counterparts, interlayer excitons feature longer lifetimes and diffusion lengths, paving the way for room temperature excitonic optoelectronic devices. The interlayer exciton formation process and its underlying physical mechanisms are largely unexplored. Here we use ultrafast transient absorption spectroscopy with a broadband white-light probe to simultaneously resolve interlayer charge transfer and interlayer exciton formation dynamics in a MoSe2/WSe2 heterostructure. We observe an interlayer exciton formation timescale nearly an order of magnitude (~1 ps) longer than the interlayer charge transfer time (~100 fs). Microscopic calculations attribute this relative delay to an interplay of a phonon-assisted interlayer exciton cascade and thermalization, and excitonic wave-function overlap. Our results may explain the efficient photocurrent generation observed in optoelectronic devices based on TMD heterostructures, as the interlayer excitons are able to dissociate during thermalization.}, language = {en} } @article{ClauseckerLemire2023, author = {Clausecker, Robert and Lemire, Daniel}, title = {Transcoding unicode characters with AVX-512 instructions}, volume = {53}, journal = {Software: Practice and Experience}, number = {12}, publisher = {John Wiley \& Sons Ltd.}, doi = {10.1002/spe.3261}, pages = {2430 -- 2462}, year = {2023}, abstract = {Intel includes in its recent processors a powerful set of instructions capable of processing 512-bit registers with a single instruction (AVX-512). Some of these instructions have no equivalent in earlier instruction sets. We leverage these instructions to efficiently transcode strings between the most common formats: UTF-8 and UTF-16. With our novel algorithms, we are often twice as fast as the previous best solutions. For example, we transcode Chinese text from UTF-8 to UTF-16 at more than 5 GiB s-1 using fewer than 2 CPU instructions per character. To ensure reproducibility, we make our software freely available as an open-source library. Our library is part of the popular Node.js JavaScript runtime.}, language = {en} } @article{GholamiSchintke2023, author = {Gholami, Masoud and Schintke, Florian}, title = {CAWL: A Cache-aware Write Performance Model of Linux Systems}, journal = {arXiv}, arxiv = {http://arxiv.org/abs/2306.05701}, doi = {10.48550/arXiv.2306.05701}, pages = {1 -- 22}, year = {2023}, language = {en} } @article{SchintkeDeMecquenemGuarinoetal.2023, author = {Schintke, Florian and De Mecquenem, Ninon and Guarino, Vanessa Emanuela and Hilbrich, Marcus and Lehmann, Fabian and Sattler, Rebecca and Sparka, Jan Arne and Speckhard, Daniel and Stolte, Hermann and Vu, Anh Duc and Leser, Ulf}, title = {Validity Constraints for Data Analysis Workflows}, journal = {arXiv}, arxiv = {http://arxiv.org/abs/2305.08409}, doi = {10.48550/arXiv.2305.08409}, pages = {1 -- 28}, year = {2023}, 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{CharronMusilGuljasetal.2025, author = {Charron, Nicholas and Musil, F{\´e}lix and Guljas, Andrea and Chen, Yaoyi and Bonneau, Klara and Pasos-Trejo, Aldo and Jacopo, Venturin and Daria, Gusew and Zaporozhets, Iryna and Kr{\"a}mer, Andreas and Templeton, Clark and Atharva, Kelkar and Durumeric, Aleksander and Olsson, Simon and P{\´e}rez, Adri{\`a} and Majewski, Maciej and Husic, Brooke and Patel, Ankit and De Fabritiis, Gianni and No{\´e}, Frank and Clementi, Cecilia}, title = {Navigating protein landscapes with a machine-learned transferable coarse-grained model}, volume = {17}, journal = {Nature Chemistry}, arxiv = {http://arxiv.org/abs/2310.18278}, doi = {10.1038/s41557-025-01874-0}, pages = {1284 -- 1292}, year = {2025}, abstract = {The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model with similar prediction performance has been a long-standing challenge. By combining recent deep learning methods with a large and diverse training set of all-atom protein simulations, we here develop a bottom-up CG force field with chemical transferability, which can be used for extrapolative molecular dynamics on new sequences not used during model parametrization. We demonstrate that the model successfully predicts folded structures, intermediates, metastable folded and unfolded basins, and the fluctuations of intrinsically disordered proteins while it is several orders of magnitude faster than an all-atom model. This showcases the feasibility of a universal and computationally efficient machine-learned CG model for proteins.}, language = {en} } @article{KrishnadasCharronFournier2025, author = {Krishnadas, Anirudh and Charron, Nicolas and Fournier, Rene}, title = {Melting Transitions in Small Aluminum Clusters Simulated with Energies Approaching DFT Accuracy.}, journal = {ACS Publications- Journal of Chemical Theory and Computation}, year = {2025}, abstract = {We describe a computational framework for modelling melting-like transitions in atomic clusters that combines first-principles energy calculations, global optimization, and machine-learned interatomic potentials. A diverse set of configurations is generated by global optimization, and energies are calculated by Density Functional Theory. The energies are fitted to an accuracy of 10 meV/atom or better with an Allegro E(3)-equivariant neural network potential. The model allows efficient parallel tempering Monte Carlo simulations with near DFT-level accuracy. This methodology was validated by simulating Na_20 and comparing it to earlier experimental and computational results. We used it to study melting-like transitions in Al_n+ clusters (n=9 to 16), and Al_n and Al_n^- (n=12, 13,14). The simulated heat capacity of these clusters, in particular Al_16+, are in qualitative agreement with experiments. The melting point of Al_n+ clusters with n=11-16 are well above the bulk melting point (934 K). The closed-shell Al_13- species has an exceptionally high melting point, close to 2100 K.}, language = {en} } @article{KrishnadasMoshiQuintanaetal.2025, author = {Krishnadas, Anirudh and Moshi, Maryam and Quintana, Ramon Alain Miranda and Fournier, Rene}, title = {Geometric Features and a Neural Network Classifier for Detecting Melting-Like Transitions in Clusters.}, journal = {AIP Publications - The Journal of Chemical Physics}, year = {2025}, abstract = {Melting-like transitions in clusters are normally identified by a peak in the heat capacity curve C(T ) at T = Tc. Computing C(T ) requires costly simulations with millions of steps. We discuss four easily calculated functions of temperature that help detect and characterize melting-like transitions. The first, f1 (or WU ), is the width of the potential energy distribution which shows an abrupt increase near Tc. The other three are statistics of the ordered set of N(N - 1)/2 interatomic distances rij: (i) f2 is a measure of dissimilarity to the lowest energy configuration, or global minimum; (ii) f3 is the effective number of rij's found in a small interval centered around (r1 + r2)/2 where r1, r2 are the positions of the first two peaks in the pair distribution function; and (iii) f4 is a measure of non-uniformity in the distribution of the ri j's. Numerical tests with empirical potentials that model three types of bonding (van der Waals, covalent, and metallic) show that f1, f2, f3, and f4 produce estimates for the middle of the melting region in general agreement with Tc. An Artificial Neural Network (ANN) classifier that takes, as inputs, f2, f3, and many variants of f4, is used to calculate the solid fraction FS(T) and find the solid-liquid coexistence region between freezing and melting temperatures, [Tf , Tm]. Inflection points in f3(T ) and FS(T ) are very sensitive indicators of phase transitions. Estimates of Tc obtained from them converge one to three orders of magnitude faster, in simulation time, than those obtained with C(T ).}, language = {en} } @article{ClauseckerLemireSchintke2025, author = {Clausecker, Robert and Lemire, Daniel and Schintke, Florian}, title = {Faster Positional-Population Counts for AVX2, AVX-512, and ASIMD}, volume = {37}, journal = {Concurrency and Computation: Practice and Experience}, number = {27-28}, publisher = {Wiley}, issn = {1532-0626}, doi = {10.1002/cpe.70435}, year = {2025}, language = {en} } @article{HoelterLemkeWeinzierletal.2025, author = {H{\"o}lter, Arne and Lemke, Mathias and Weinzierl, Stefan and Stein, Lewin}, title = {Non-Reflecting Characteristic Boundary Conditions for Adjoint Time-Domain Acoustic Simulations}, journal = {Journal of Theoretical and Computational Acoustics}, year = {2025}, abstract = {Accurate acoustic simulations in the free field require non-reflective boundary conditions to suppress spurious reflections at the computational domain boundaries. Although several characteristic-based formulations for direct (forward) simulations have been proposed in recent decades, the adjoint formulations of such characteristic-based boundary conditions (CBCs) have received limited atten- tion in the literature and lack a comprehensive analysis. This paper presents the derivation and evaluation of adjoint CBCs complementing the existing direct CBCs. Both the forward and adjoint CBCs are applied to the (nonlinear) Euler equations and linear acoustic equations in time-domain simulations. In this manner, the CBCs are investigated and subsequently compared to assess their respective accuracy and consistency. The CBCs were implemented using both a single-point and a zonal approach, with the former optionally combined with a sponge layer. Both approaches yielded comparable results in direct and adjoint simulations, while the zonal CBC exhibited improved ac- curacy at lower frequencies. Across the evaluated frequency range of approximately 350 - 5600 Hz, spurious reflections were attenuated by up to -70dB in both forward and adjoint cases, demon- strating the effectiveness and consistency of the proposed boundary treatment.}, language = {en} } @article{RaharinirinaSunkaravonKleistetal.2024, author = {Raharinirina, Nomenjanahary Alexia and Sunkara, Vikram and von Kleist, Max and Fackeldey, Konstantin and Weber, Marcus}, title = {Multi-Input data ASsembly for joint Analysis (MIASA): A framework for the joint analysis of disjoint sets of variables}, volume = {19}, journal = {PLOS ONE}, number = {5}, publisher = {Public Library of Science}, doi = {10.1371/journal.pone.0302425}, pages = {26}, 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{HoeflingStraube2025, author = {H{\"o}fling, Felix and Straube, Arthur}, title = {Langevin equations and a geometric integration scheme for the overdamped limit of rotational Brownian motion of axisymmetric particles}, volume = {7}, journal = {Physical Review Research}, arxiv = {http://arxiv.org/abs/2403.04501}, doi = {10.1103/wzdn-29p4}, pages = {043034}, year = {2025}, abstract = {The translational motion of anisotropic or self-propelled colloidal particles is closely linked with the particle's orientation and its rotational Brownian motion. In the overdamped limit, the stochastic evolution of the orientation vector follows a diffusion process on the unit sphere and is characterized by an orientation-dependent ("multiplicative") noise. As a consequence, the corresponding Langevin equation attains different forms depending on whether Itō's or Stratonovich's stochastic calculus is used. We clarify that both forms are equivalent and derive them in a top-down approach from a geometric construction of Brownian motion on the unit sphere, based on infinitesimal random rotations. Our approach suggests further a geometric integration scheme for rotational Brownian motion, which preserves the normalization constraint of the orientation vector exactly. We show that a simple implementation of the scheme, using Gaussian random rotations, converges weakly at order 1 of the integration time step, and we outline an advanced variant of the scheme that is weakly exact for an arbitrarily large time step. Due to a favorable prefactor of the discretization error, already the Gaussian scheme allows for integration time steps that are one order of magnitude larger compared to a commonly used algorithm for rotational Brownian dynamics simulations based on projection on the constraining manifold. For torques originating from constant external fields, we prove by virtue of the Fokker-Planck equation that the constructed diffusion process satisfies detailed balance and converges to the correct equilibrium distribution. The analysis is restricted to time-homogeneous rotational Brownian motion (i.e., a single rotational diffusion constant), which is relevant for axisymmetric particles and also chemically anisotropic spheres, such as self-propelled Janus particles.}, language = {en} } @article{WitzkeLoesserBountrisetal.2024, author = {Witzke, Joel and L{\"o}ßer, Ansgar and Bountris, Vasilis and Schintke, Florian and Scheuermann, Bj{\"o}rn}, title = {Low-level I/O Monitoring for Scientific Workflows}, volume = {abs/2408.00411}, journal = {CoRR}, arxiv = {http://arxiv.org/abs/2408.00411}, doi = {10.48550/ARXIV.2408.00411}, pages = {1 -- 10}, year = {2024}, language = {en} } @article{FritschSchorr2024, author = {Fritsch, Daniel and Schorr, Susan}, title = {Disorder induced band gap lowering in kesterite type Cu2ZnSnSe4 and Ag2ZnSnSe4: a first-principles and special quasirandom structures investigation}, volume = {36}, journal = {Journal of Physics: Condensed Matter}, number = {37}, publisher = {IOP Publishing}, issn = {0953-8984}, doi = {10.1088/1361-648X/ad52de}, year = {2024}, abstract = {Abstract Quaternary chalcogenides, i.e. Cu2ZnSnS4, crystallising in the kesterite crystal structure have already been demonstrated as potential building blocks of thin film solar cells, containing only abundant elements and exhibiting power conversion efficiencies of about 14.9\% so far. However, due to the potential presence of several structurally similar polymorphs, the unequivocal identification of their ground state crystal structures required the application of more elaborate neutron diffraction experiments. One particular complication arose from the later identified Cu-Zn disorder, present in virtually all thin film samples. Subsequently, it has been shown experimentally that this unavoidable Cu-Zn disorder leads to a band gap lowering in the respective samples. Additional theoretical investigations, mostly based on Monte-Carlo methods, tried to understand the atomistic origin of this disorder induced band gap lowering. Here, we present theoretical results from first-principles calculations based on density functional theory for the disorder induced band gap lowering in kesterite Cu2ZnSnSe4 and Ag2ZnSnSe4, where the Cu-Zn and Ag-Zn disorder is modelled via a supercell approach and special quasirandom structures. Results of subsequent analyses of structural, electronic, and optical properties are discussed with respect to available experimental results, and will provide additional insight and knowledge towards the atomistic origin of the observed disorder induced band gap lowering in kesterite type materials.}, language = {en} } @article{AttreeGutierrezGroussinetal.2024, author = {Attree, Nicholas and Guti{\´e}rrez, Pedro and Groussin, Olivier and B{\"u}rger, Johanna and Keller, Horst Uwe and Kramer, Tobias and LASAGNI MANGHI, RICCARDO and L{\"a}uter, Matthias and Lemos, Pablo and Markkanen, Johannes and Marschall, Raphael and Schuckart, Christian}, title = {Varying water activity and momentum transfer on comet 67P/Churyumov-Gerasimenko from its non-gravitational forces and torques}, volume = {690}, journal = {Astronomy and Astrophysics}, arxiv = {http://arxiv.org/abs/2408.10877}, doi = {10.1051/0004-6361/202450728}, pages = {A82}, year = {2024}, abstract = {Aims. We investigate the ability of a simultaneous fitting of comet 67P/Churyumov-Gerasimenko's non-gravitational forces, torques, and total water-outgassing rate, as observed by Rosetta, to constrain complex thermophysical models of cometary material. Methods. We extend the previous work of fitting geographically defined surface outgassing models to the Rosetta observations by testing the effects of a more detailed geomorphological mapping, the resolution of the shape-model used, self-heating by neighbouring facets on the shape-model, thermal inertia in the outgassing solution, and the variation in the momentum coupling between the gas and the nucleus. We also directly compare the non-gravitational acceleration curves available in the literature. Results. We correct an error in the calculation of pole-orientation in the previous paper. We find that, under the assumptions of the model, non-gravitational forces and torques are driven by water sublimation from the nucleus, thermal inertia and self-heating have only minor effects, spatially uniform activity cannot explain 67P's non-gravitational dynamics, spatially uniform momentum transfer cannot explain 67P's non-gravitational dynamics, and different terrain types have different instantaneous responses to insolation. Conclusions. Consolidated terrain facing south on 67P/Churyumov-Gerasimenko has a high outgassing flux, a steep response to insolation, and a large gas momentum transfer coefficient. Instead, that facing north behaves differently, producing little to no water outgassing, and with a lower momentum transfer efficiency. Dusty terrain also has a lower outgassing rate and momentum transfer efficiency, and either depletes its volatile component or is buried in fall-back as the comet approaches the Sun. Momentum transfer appears correlated with insolation, likely due to an increased enhancement in the gas temperature as the dust it flows through is heated.}, language = {en} } @article{RoyHoefling2024, author = {Roy, Sutapa and H{\"o}fling, Felix}, title = {Critical surface adsorption of confined binary liquids with locally conserved mass and composition}, volume = {122}, journal = {Molecular Physics}, number = {21-22}, doi = {10.1080/00268976.2024.2391998}, pages = {e2391998}, year = {2024}, abstract = {Close to a solid surface, the properties of a fluid deviate significantly from their bulk values. In this context, we study the surface adsorption profiles of a symmetric binary liquid confined to a slit pore by means of molecular dynamics simulations; the latter naturally entails that mass and concentration are locally conserved. Near a bulk consolute point, where the liquid exhibits a demixing transition with the local concentration as the order parameter, we determine the order parameter profiles and characterise the relevant critical scaling behaviour, in the regime of strong surface attraction, for a range of pore widths and temperatures. The obtained order parameter profiles decay monotonically near the surfaces, also in the presence of a pronounced layering in the number density. Overall, our results agree qualitatively with recent theoretical predictions from a mesoscopic field-theoretical approach for the canonical ensemble.}, language = {en} } @article{MarcelliBottinelliMontandonEbrahimiViandetal.2025, author = {Marcelli, Giorgia and Bottinelli Montandon, Tecla and Ebrahimi Viand, Roya and H{\"o}fling, Felix}, title = {Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale}, volume = {162}, journal = {The Journal of Chemical Physics}, arxiv = {http://arxiv.org/abs/2411.04882}, doi = {10.1063/5.0246573}, pages = {104101}, year = {2025}, abstract = {Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at macroscopic scales. For fluid flow in slit-shaped nanopores, we demonstrate that surface morphology provides an efficient control on the slip length, which approaches zero when matching the molecular structures of the pore wall and the fluid. Using boundary-driven, energy-conserving NEMD simulations with a pump-like driving mechanism, we examine two types of pore walls—mimicking a crystalline and an amorphous material—that exhibit markedly different surface resistances to flow. The resulting flow velocity profiles are consistent with Poiseuille theory for incompressible, Newtonian fluids when adjusted for surface slip. For the two pores, we observe partial slip and no-slip behavior, respectively. The hydrodynamic permeability corroborates that the simulated flows are in the Darcy regime. However, the confinement of the fluid gives rise to an effective viscosity below its bulk value; wide pores exhibit a crossover between boundary and bulk-like flows. In addition, the thermal isolation of the flow causes a linear increase in fluid temperature along the flow, which we relate to strong viscous dissipation and heat convection, utilizing conservation laws of fluid mechanics. Noting that the investigated fluid model does not form droplets, our findings challenge the universality of previously reported correlations between slippage, solvophobicity, and a depletion zone. Furthermore, they underscore the need for molecular-scale modeling to accurately capture the fluid dynamics near boundaries and in nanoporous materials, where macroscopic models may not be applicable.}, language = {en} } @article{ZhongHoeflingJohn2025, author = {Zhong, Xin and H{\"o}fling, Felix and John, Timm}, title = {Hydrogen diffusion in garnet: insights from atomistic simulations}, volume = {26}, journal = {Geochemistry Geophysics Geosystems}, arxiv = {http://arxiv.org/abs/2410.07724}, doi = {10.1029/2024GC011951}, pages = {e2024GC011951}, year = {2025}, abstract = {Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H diffusion in garnet are limited to room pressure. We use atomistic simulations to study H diffusion in perfect and defective garnet lattices, focusing on protonation defects at the Si and Mg sites, which are shown to be energetically favored. Transient trapping of H renders ab-initio simulations of H diffusion computationally challenging, which is overcome with machine learning techniques by training a deep neural network that encodes the interatomic potential. Our results from such deep potential molecular dynamics (DeePMD) simulations show high mobility of hydrogen in defect-free garnet lattices, whereas H diffusivity is significantly diminished in defective lattices. Tracer simulations focusing on H alone highlight the vital role of atomic vibrations of heavier atoms like Mg on the release of H atoms. Two regimes of H diffusion are identified: a diffuser-dominated regime at high hydrogen content with low activation energies due to saturation of vacancies by hydrogen, and a vacancy-dominated regime at low hydrogen content with high activation energies due to trapping of H atoms at vacancy sites. These regimes account for experimental observations, such as a H-concentration dependent diffusivity and the discrepancy in activation energy between deprotonation and D-H exchange experiments. This study underpins the crucial role of vacancies in H diffusion and demonstrates the utility of machine-learned interatomic potentials in studying kinetic processes in the Earth's interior.}, 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{LaeuterKramer2025, author = {L{\"a}uter, Matthias and Kramer, Tobias}, title = {Rotation dynamics and torque efficiency of cometary nuclei}, volume = {699}, journal = {Astronomy \& Astrophysics}, arxiv = {http://arxiv.org/abs/2507.06036}, doi = {10.1051/0004-6361/202553845}, pages = {A75}, year = {2025}, abstract = {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.}, 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} } @article{ClauseckerLemireSchintke2024, author = {Clausecker, Robert and Lemire, Daniel and Schintke, Florian}, title = {Faster Positional-Population Counts for AVX2, AVX-512, and ASIMD}, volume = {abs/2412.16370}, journal = {CoRR}, doi = {10.48550/arXiv.2412.16370}, pages = {1 -- 23}, year = {2024}, language = {en} } @article{JiRagyanszkiFournier2024, author = {Ji, Hongchen and Ragyanszki, Anita and Fournier, Rene}, title = {A Machine Learning and Quantum Chemistry Approach for Identifying Prebiotic Molecules in the Interstellar Medium}, journal = {Physical Chemistry Chemical Physics}, year = {2024}, abstract = {The discovery of molecules in the interstellar medium (ISM) plays a key role in understanding prebiotic chemistry. Relatively few (∼250) molecules have been confirmed in the ISM, and detecting additional species is crucial for expanding our knowledge of astrochemical processes. We present a strategy for predicting possible prebiotic molecules in the ISM that combines machine learning and high-accuracy quantum chemistry calculations. Using a reaction dataset of over 153,000 possible combinations of known interstellar molecules, we applied a machine learning model to estimate reaction energy barriers and identify those with low or zero barriers that are most likely to occur in the ISM. From this screening process, 24 molecules were identified, five of which have already been observed in interstellar space. For the remaining 19 molecules, we conducted density functional theory (DFT) and coupled cluster theory calculations to determine the most stable conformers, spectroscopic parameters, and predict their detectability through spectroscopy. We present data to guide future observational searches for new interstellar species, contributing to the ongoing exploration of complex organic molecules in space and their potential role in prebiotic chemistry.}, language = {en} } @article{RozsaRagyanszkiViskolczetal.2023, author = {Rozsa, Zsofia Borbala and Ragyanszki, Anita and Viskolcz, Bela and Szori, Milan}, title = {Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties}, volume = {1225}, journal = {Computational and Theoretical Chemistry}, doi = {10.1016/j.comptc.2023.114162}, pages = {114162}, year = {2023}, abstract = {The goal of this study was to explore and define the thermodynamic properties of one of the subspaces of 'chemical space' using a mixture of graph theory and theoretical chemistry tools. Therefore, all possible mo- lecular structures with C4H8O2 stoichiometry were generated, considering constitutional isomers and molecular complexes. The thermodynamic properties of the obtained isomers have been obtained by G3MP2B3 protocol. The classification of the obtained isomers was simplified by using thermodynamic maps, which is an effective method for the comparison of thermodynamic stability for entities of complex molecular systems. Modern computational methods can be used to understand larger systems, which has made it possible to characterize a chemical subspace not only by selecting individual entities, but also as a whole. With this pro- cedure one can catch a glimpse into the diversity of a molecular system and predict further uses of newly discovered molecules or design molecules with predefined properties.}, language = {en} } @article{RagyanszkiFiserLeeRuffetal.2023, author = {Ragyanszki, Anita and Fiser, Bela and Lee-Ruff, Edward and Liebman, Joel F.}, title = {Strained Small Nitrogen Heterocycles-Azabicyclobutanes and Azirines}, volume = {8}, journal = {ChemistrySelect}, number = {26}, doi = {10.1002/slct.202301405}, pages = {e202301405}, year = {2023}, abstract = {Small ring nitrogen heterocycles, azabicyclobutanes and azirines, were investigated by computational methods in order to address the discrepancy between their regioisomers 1- and 2-azabicyclobutane and 1H- and 2H-azirines. Both 1-azabicyclobutane and 2H-azirine are well known synthetic starting points to larger nitrogen heterocycles whereas 2-azabicyclobutane and 1H-azirine and their derivatives have yet to be reported as isolable compounds. Calculated parameters such as structure, base strength (proton affinities), NICS values and enthalpies of formation from which strain energies are derived are reported. The destabilization of the less stable regioisomers is attributed to homoantiaromaticity in 2-azabicyclobutane and antiaromaticity in 1H-azirine. Two stereoisomers exist for 2-azabicyclobutane with the endo- stereoisomer being more stable. This phenomenon is indicative of the hydrogen bond acceptor properties of the neighboring cyclpropane and the π-bond character of the central bond in 2-azabicyclobutane.}, language = {en} } @article{GroussinJordaAttreeetal.2025, author = {Groussin, Olivier and Jorda, L. and Attree, N. and Birch, S.P.D. and B{\"u}rger, Johanna and Guti{\´e}rrez, Pedro and Jindal, Abhinav S. and Keller, H.U. and Kramer, Tobias and Lasagni Manghi, Riccardo and L{\"a}uter, Matthias and Markkanen, J. and Marschall, R. and Schuckart, C.}, title = {Thermal environment and erosion of comet 67P/Churyumov-Gerasimenko}, volume = {694}, journal = {Astronomy and Astrophysics}, doi = {10.1051/0004-6361/202452260}, pages = {A21}, year = {2025}, abstract = {Aims. This paper focuses on how insolation affects the nucleus of comet 67P/Churyumov-Gerasimenko over its current orbit. We aim to better understand the thermal environment of the nucleus, in particular its surface temperature variations, erosion, relationship with topography, and how insolation affects the interior temperature for the location of volatile species (H2O and CO2). Methods. We have developed two thermal models to calculate the surface and subsurface temperatures of 67P over its 6.45-year orbit. The first model, with high resolution (300 000 facets), calculates surface temperatures, taking shadows and self-heating into account but ignoring thermal conductivity. The second model, with lower resolution (10 000 facets), includes thermal conductivity to estimate temperatures down to ∼3 m below the surface. Results. The thermal environment of 67P is strongly influenced by its large obliquity (52◦), which causes significant seasonal effects and polar nights. The northern hemisphere is the coldest region, with temperatures of 210-300 K. H2O is found in the first few centimetres, while CO2 is found deeper (∼2 m) except during polar night around perihelion, when CO2 accumulates near the surface. Cliffs erode 3-5 times faster than plains, forming terraces. The equatorial region receives maximum solar energy (8.5×109 J m-2 per orbit), with maximum surface temperatures of 300-350 K. On the plains, H2O is found in the first few centimetres, while CO2 is found deeper (∼2 m) and never accumulates near the surface. In the southern hemisphere, a brief intense perihelion heating raises temperatures to 350-400 K, which is followed by a 5-year polar night when surface temperatures drop to 55 K. Here H2O remains in the first few centimetres, while CO2 accumulates shallowly during polar night, enriching the region. Erosion is maximal in the southern hemisphere and concentrated on the plains, which explains the observed overall flatness of this hemisphere compared to the northern one. Over one orbit, the total energy from self-heating is 17\% of the total energy budget, and 34\% for thermal conduction. Our study contributes to a better understanding of the surface changes observed on 67P.}, language = {en} }