@article{50149, abstract = {{Abstract RNA editing processes are strikingly different in animals and plants. Up to thousands of specific cytidines are converted into uridines in plant chloroplasts and mitochondria whereas up to millions of adenosines are converted into inosines in animal nucleo-cytosolic RNAs. It is unknown whether these two different RNA editing machineries are mutually incompatible. RNA-binding pentatricopeptide repeat (PPR) proteins are the key factors of plant organelle cytidine-to-uridine RNA editing. The complete absence of PPR mediated editing of cytosolic RNAs might be due to a yet unknown barrier that prevents its activity in the cytosol. Here, we transferred two plant mitochondrial PPR-type editing factors into human cell lines to explore whether they could operate in the nucleo-cytosolic environment. PPR56 and PPR65 not only faithfully edited their native, co-transcribed targets but also different sets of off-targets in the human background transcriptome. More than 900 of such off-targets with editing efficiencies up to 91%, largely explained by known PPR-RNA binding properties, were identified for PPR56. Engineering two crucial amino acid positions in its PPR array led to predictable shifts in target recognition. We conclude that plant PPR editing factors can operate in the entirely different genetic environment of the human nucleo-cytosol and can be intentionally re-engineered towards new targets.}}, author = {{Lesch, Elena and Schilling, Maximilian T and Brenner, Sarah and Yang, Yingying and Gruss, Oliver J and Knoop, Volker and Schallenberg-Rüdinger, Mareike}}, issn = {{0305-1048}}, journal = {{Nucleic Acids Research}}, keywords = {{Genetics}}, number = {{17}}, pages = {{9966--9983}}, publisher = {{Oxford University Press (OUP)}}, title = {{{Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells}}}, doi = {{10.1093/nar/gkac752}}, volume = {{50}}, year = {{2022}}, } @article{50146, abstract = {{Recent advances in numerical methods significantly pushed forward the understanding of electrons coupled to quantized lattice vibrations. At this stage, it becomes increasingly important to also account for the effects of physically inevitable environments. In particular, we study the transport properties of the Hubbard-Holstein Hamiltonian that models a large class of materials characterized by strong electron-phonon coupling, in contact with a dissipative environment. Even in the one-dimensional and isolated case, simulating the quantum dynamics of such a system with high accuracy is very challenging due to the infinite dimensionality of the phononic Hilbert spaces. For this reason, the effects of dissipation on the conductance properties of such systems have not been investigated systematically so far. We combine the non-Markovian hierarchy of pure states method and the Markovian quantum jumps method with the newly introduced projected purified density-matrix renormalization group, creating powerful tensor-network methods for dissipative quantum many-body systems. Investigating their numerical properties, we find a significant speedup up to a factor $\sim 30$ compared to conventional tensor-network techniques. We apply these methods to study dissipative quenches, aiming for an in-depth understanding of the formation, stability, and quasi-particle properties of bipolarons. Surprisingly, our results show that in the metallic phase dissipation localizes the bipolarons, which is reminiscent of an indirect quantum Zeno effect. However, the bipolaronic binding energy remains mainly unaffected, even in the presence of strong dissipation, exhibiting remarkable bipolaron stability. These findings shed light on the problem of designing real materials exhibiting phonon-mediated high-$T_\mathrm{C}$ superconductivity.}}, author = {{Moroder, Mattia and Grundner, Martin and Damanet, François and Schollwöck, Ulrich and Mardazad, Sam and Flannigan, Stuart and Köhler, Thomas and Paeckel, Sebastian}}, journal = {{Physical Review B 107, 214310 (2023)}}, title = {{{Stable bipolarons in open quantum systems}}}, doi = {{10.1103/PhysRevB.107.214310}}, year = {{2022}}, } @article{50148, abstract = {{We develop a general decomposition of an ensemble of initial density profiles in terms of an average state and a basis of modes that represent the event-by-event fluctuations of the initial state. The basis is determined such that the probability distributions of the amplitudes of different modes are uncorrelated. Based on this decomposition, we quantify the different types and probabilities of event-by-event fluctuations in Glauber and Saturation models and investigate how the various modes affect different characteristics of the initial state. We perform simulations of the dynamical evolution with KoMPoST and MUSIC to investigate the impact of the modes on final-state observables and their correlations.}}, author = {{Borghini, Nicolas and Borrell, Marc and Feld, Nina and Roch, Hendrik and Schlichting, Sören and Werthmann, Clemens}}, journal = {{Phys. Rev. C 107 (2023) 034905}}, title = {{{Statistical analysis of initial state and final state response in heavy-ion collisions}}}, doi = {{10.1103/PhysRevC.107.034905}}, year = {{2022}}, } @article{33684, author = {{Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and Plessl, Christian}}, issn = {{0167-8191}}, journal = {{Parallel Computing}}, keywords = {{Artificial Intelligence, Computer Graphics and Computer-Aided Design, Computer Networks and Communications, Hardware and Architecture, Theoretical Computer Science, Software}}, publisher = {{Elsevier BV}}, title = {{{Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}}}, doi = {{10.1016/j.parco.2022.102920}}, volume = {{111}}, year = {{2022}}, } @article{32240, abstract = {{

The effect of traces of ethanol in supercritical carbon dioxide on the mixture's thermodynamic properties is studied by molecular simulations and Taylor dispersion measurements.

}}, author = {{Chatwell, René Spencer and Guevara-Carrion, Gabriela and Gaponenko, Yuri and Shevtsova, Valentina and Vrabec, Jadran}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{4}}, pages = {{3106--3115}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Diffusion of the carbon dioxide–ethanol mixture in the extended critical region}}}, doi = {{10.1039/d0cp04985a}}, volume = {{23}}, year = {{2021}}, } @article{46122, author = {{Kaczmarek, Olaf and Mazur, Lukas and Sharma, Sayantan}}, issn = {{2470-0010}}, journal = {{Physical Review D}}, number = {{9}}, publisher = {{American Physical Society (APS)}}, title = {{{Eigenvalue spectra of QCD and the fate of UA(1) breaking towards the chiral limit}}}, doi = {{10.1103/physrevd.104.094518}}, volume = {{104}}, year = {{2021}}, } @article{46124, author = {{Altenkort, Luis and Eller, Alexander M. and Kaczmarek, O. and Mazur, Lukas and Moore, Guy D. and Shu, H.-T.}}, issn = {{2470-0010}}, journal = {{Physical Review D}}, number = {{1}}, publisher = {{American Physical Society (APS)}}, title = {{{Heavy quark momentum diffusion from the lattice using gradient flow}}}, doi = {{10.1103/physrevd.103.014511}}, volume = {{103}}, year = {{2021}}, } @article{32243, abstract = {{Abstract The defining feature of active particles is that they constantly propel themselves by locally converting chemical energy into directed motion. This active self-propulsion prevents them from equilibrating with their thermal environment (e.g. an aqueous solution), thus keeping them permanently out of equilibrium. Nevertheless, the spatial dynamics of active particles might share certain equilibrium features, in particular in the steady state. We here focus on the time-reversal symmetry of individual spatial trajectories as a distinct equilibrium characteristic. We investigate to what extent the steady-state trajectories of a trapped active particle obey or break this time-reversal symmetry. Within the framework of active Ornstein–Uhlenbeck particles we find that the steady-state trajectories in a harmonic potential fulfill path-wise time-reversal symmetry exactly, while this symmetry is typically broken in anharmonic potentials.}}, author = {{Dabelow, Lennart and Bo, Stefano and Eichhorn, Ralf}}, issn = {{1742-5468}}, journal = {{Journal of Statistical Mechanics: Theory and Experiment}}, keywords = {{Statistics, Probability and Uncertainty, Statistics and Probability, Statistical and Nonlinear Physics}}, number = {{3}}, publisher = {{IOP Publishing}}, title = {{{How irreversible are steady-state trajectories of a trapped active particle?}}}, doi = {{10.1088/1742-5468/abe6fd}}, volume = {{2021}}, year = {{2021}}, } @article{46123, author = {{Altenkort, Luis and Eller, Alexander M. and Kaczmarek, O. and Mazur, Lukas and Moore, Guy D. and Shu, H.-T.}}, issn = {{2470-0010}}, journal = {{Physical Review D}}, number = {{11}}, publisher = {{American Physical Society (APS)}}, title = {{{Sphaleron rate from Euclidean lattice correlators: An exploration}}}, doi = {{10.1103/physrevd.103.114513}}, volume = {{103}}, year = {{2021}}, } @article{24788, author = {{Alhaddad, Samer and Förstner, Jens and Groth, Stefan and Grünewald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, Franz‐Josef and Plessl, Christian and Schotte, Merlind and Steinke, Thomas and Teich, Jürgen and Weiser, Martin and Wende, Florian}}, issn = {{1532-0626}}, journal = {{Concurrency and Computation: Practice and Experience}}, keywords = {{tet_topic_hpc}}, pages = {{e6616}}, title = {{{The HighPerMeshes framework for numerical algorithms on unstructured grids}}}, doi = {{10.1002/cpe.6616}}, year = {{2021}}, } @article{28099, abstract = {{N-body methods are one of the essential algorithmic building blocks of high-performance and parallel computing. Previous research has shown promising performance for implementing n-body simulations with pairwise force calculations on FPGAs. However, to avoid challenges with accumulation and memory access patterns, the presented designs calculate each pair of forces twice, along with both force sums of the involved particles. Also, they require large problem instances with hundreds of thousands of particles to reach their respective peak performance, limiting the applicability for strong scaling scenarios. This work addresses both issues by presenting a novel FPGA design that uses each calculated force twice and overlaps data transfers and computations in a way that allows to reach peak performance even for small problem instances, outperforming previous single precision results even in double precision, and scaling linearly over multiple interconnected FPGAs. For a comparison across architectures, we provide an equally optimized CPU reference, which for large problems actually achieves higher peak performance per device, however, given the strong scaling advantages of the FPGA design, in parallel setups with few thousand particles per device, the FPGA platform achieves highest performance and power efficiency.}}, author = {{Menzel, Johannes and Plessl, Christian and Kenter, Tobias}}, issn = {{1936-7406}}, journal = {{ACM Transactions on Reconfigurable Technology and Systems}}, number = {{1}}, pages = {{1--30}}, title = {{{The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations}}}, doi = {{10.1145/3491235}}, volume = {{15}}, year = {{2021}}, } @article{32246, abstract = {{

State-of-the-art methods in materials science such as artificial intelligence and data-driven techniques advance the investigation of photovoltaic materials.

}}, author = {{Mirhosseini, Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas D.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{46}}, pages = {{26682--26701}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{In silico investigation of Cu(In,Ga)Se2-based solar cells}}}, doi = {{10.1039/d0cp04712k}}, volume = {{22}}, year = {{2020}}, } @article{12878, abstract = {{In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.}}, author = {{Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}}, journal = {{Computation}}, number = {{2}}, publisher = {{MDPI}}, title = {{{Accurate Sampling with Noisy Forces from Approximate Computing}}}, doi = {{10.3390/computation8020039}}, volume = {{8}}, year = {{2020}}, } @article{16277, abstract = {{CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.}}, author = {{Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and Golze, Dorothea and Wilhelm, Jan and Chulkov, Sergey and Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian and Weber, Valéry and Borstnik, Urban and Taillefumier, Mathieu and Jakobovits, Alice Shoshana and Lazzaro, Alfio and Pabst, Hans and Müller, Tiziano and Schade, Robert and Guidon, Manuel and Andermatt, Samuel and Holmberg, Nico and Schenter, Gregory K. and Hehn, Anna and Bussy, Augustin and Belleflamme, Fabian and Tabacchi, Gloria and Glöß, Andreas and Lass, Michael and Bethune, Iain and Mundy, Christopher J. and Plessl, Christian and Watkins, Matt and VandeVondele, Joost and Krack, Matthias and Hutter, Jürg}}, journal = {{The Journal of Chemical Physics}}, number = {{19}}, title = {{{CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}}}, doi = {{10.1063/5.0007045}}, volume = {{152}}, year = {{2020}}, } @article{21, abstract = {{We address the general mathematical problem of computing the inverse p-th root of a given matrix in an efficient way. A new method to construct iteration functions that allow calculating arbitrary p-th roots and their inverses of symmetric positive definite matrices is presented. We show that the order of convergence is at least quadratic and that adaptively adjusting a parameter q always leads to an even faster convergence. In this way, a better performance than with previously known iteration schemes is achieved. The efficiency of the iterative functions is demonstrated for various matrices with different densities, condition numbers and spectral radii.}}, author = {{Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}}, journal = {{Communications in Computational Physics}}, number = {{2}}, pages = {{564--585}}, publisher = {{Global Science Press}}, title = {{{A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}}}, doi = {{10.4208/cicp.OA-2018-0053}}, volume = {{25}}, year = {{2019}}, } @article{12871, author = {{Platzner, Marco and Plessl, Christian}}, issn = {{0170-6012}}, journal = {{Informatik Spektrum}}, title = {{{FPGAs im Rechenzentrum}}}, doi = {{10.1007/s00287-019-01187-w}}, year = {{2019}}, } @article{7689, author = {{Riebler, Heinrich and Vaz, Gavin Francis and Kenter, Tobias and Plessl, Christian}}, journal = {{ACM Trans. Archit. Code Optim. (TACO)}}, keywords = {{htrop}}, number = {{2}}, pages = {{14:1–14:26}}, publisher = {{ACM}}, title = {{{Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL}}}, doi = {{10.1145/3319423}}, volume = {{16}}, year = {{2019}}, } @article{6516, author = {{Mertens, Jan Cedric and Boschmann, Alexander and Schmidt, M. and Plessl, Christian}}, issn = {{1369-7072}}, journal = {{Sports Engineering}}, number = {{4}}, pages = {{441--451}}, publisher = {{Springer Nature}}, title = {{{Sprint diagnostic with GPS and inertial sensor fusion}}}, doi = {{10.1007/s12283-018-0291-0}}, volume = {{21}}, year = {{2018}}, } @article{13348, author = {{Luk, Samuel M. H. and Lewandowski, P. and Kwong, N. H. and Baudin, E. and Lafont, O. and Tignon, J. and Leung, P. T. and Chan, Ch. K. P. and Babilon, M. and Schumacher, Stefan and Binder, R.}}, issn = {{0740-3224}}, journal = {{Journal of the Optical Society of America B}}, number = {{1}}, title = {{{Theory of optically controlled anisotropic polariton transport in semiconductor double microcavities}}}, doi = {{10.1364/josab.35.000146}}, volume = {{35}}, year = {{2018}}, } @article{20, abstract = {{Approximate computing has shown to provide new ways to improve performance and power consumption of error-resilient applications. While many of these applications can be found in image processing, data classification or machine learning, we demonstrate its suitability to a problem from scientific computing. Utilizing the self-correcting behavior of iterative algorithms, we show that approximate computing can be applied to the calculation of inverse matrix p-th roots which are required in many applications in scientific computing. Results show great opportunities to reduce the computational effort and bandwidth required for the execution of the discussed algorithm, especially when targeting special accelerator hardware.}}, author = {{Lass, Michael and Kühne, Thomas and Plessl, Christian}}, issn = {{1943-0671}}, journal = {{Embedded Systems Letters}}, number = {{2}}, pages = {{ 33--36}}, publisher = {{IEEE}}, title = {{{Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}}}, doi = {{10.1109/LES.2017.2760923}}, volume = {{10}}, year = {{2018}}, }