[{"date_created":"2018-03-22T10:53:01Z","status":"public","publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference","keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"author":[{"orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","first_name":"Michael","id":"24135","last_name":"Lass"},{"full_name":"Mohr, Stephan","first_name":"Stephan","last_name":"Mohr"},{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Plessl","id":"16153","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian"}],"publisher":"ACM","quality_controlled":"1","user_id":"15278","abstract":[{"lang":"eng","text":"We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution."}],"year":"2018","type":"conference","citation":{"chicago":"Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.","ama":"Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231","bibtex":"@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.","short":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.","ieee":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231."},"conference":{"location":"Basel, Switzerland","name":"Platform for Advanced Scientific Computing Conference (PASC)","start_date":"2018-07-02","end_date":"2018-07-04"},"_id":"1590","project":[{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices","external_id":{"arxiv":["1710.10899"]},"place":"New York, NY, USA","language":[{"iso":"eng"}],"doi":"10.1145/3218176.3218231","date_updated":"2023-09-26T11:48:12Z"},{"language":[{"iso":"eng"}],"doi":"10.1002/jcc.24878","date_updated":"2022-01-06T06:51:31Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","department":[{"_id":"304"}],"title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","type":"journal_article","citation":{"ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={10.1002/jcc.24878}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.","chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017): 2276–82. https://doi.org/10.1002/jcc.24878.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282. https://doi.org/10.1002/jcc.24878","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878"},"year":"2017","page":"2276-2282","issue":"26","intvolume":" 38","_id":"13238","status":"public","date_created":"2019-09-16T12:39:15Z","volume":38,"author":[{"last_name":"Lücke","first_name":"Andreas","full_name":"Lücke, Andreas"},{"last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"last_name":"Schmidt","full_name":"Schmidt, Wolf G.","first_name":"Wolf G."}],"publication":"Journal of Computational Chemistry","keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"user_id":"71692","abstract":[{"text":"A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.","lang":"eng"}]},{"language":[{"iso":"eng"}],"page":"084503","type":"journal_article","citation":{"ieee":"Sam Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017.","short":"Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.","mla":"Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics, vol. 146, no. 8, 2017, p. 084503, doi:10.1063/1.4976836.","bibtex":"@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and Kühne, Thomas D.}, year={2017}, pages={084503} }","chicago":"Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no. 8 (2017): 084503. https://doi.org/10.1063/1.4976836.","apa":"Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503. https://doi.org/10.1063/1.4976836","ama":"Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836"},"year":"2017","intvolume":" 146","_id":"13239","date_updated":"2022-01-06T06:51:31Z","issue":"8","doi":"10.1063/1.4976836","department":[{"_id":"304"}],"publication":"The Journal of Chemical Physics","author":[{"full_name":"Azadi, Sam ","first_name":" Sam ","last_name":"Azadi"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"date_created":"2019-09-16T12:51:16Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","volume":146,"publication_status":"published","user_id":"71692","title":"High-pressure hydrogen sulfide by diffusion quantum Monte Carlo"},{"publication":"Journal of Computational Chemistry","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"}],"author":[{"first_name":"Andreas","full_name":"Lücke, Andreas","last_name":"Lücke"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2019-09-20T11:56:58Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"user_id":"16199","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","funded_apc":"1","language":[{"iso":"eng"}],"page":"2276-2282","type":"journal_article","citation":{"ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878","chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878."},"year":"2017","_id":"13417","date_updated":"2022-01-06T06:51:35Z","doi":"10.1002/jcc.24878"},{"author":[{"first_name":"Peter","full_name":"Zimmer, Peter","last_name":"Zimmer"},{"orcid":"0000-0003-1103-4073","full_name":"Müller, Patrick","first_name":"Patrick","id":"54037","last_name":"Müller"},{"orcid":"0000-0003-0747-9811","full_name":"Burkhardt, Lukas","first_name":"Lukas","id":"54038","last_name":"Burkhardt"},{"last_name":"Schepper","full_name":"Schepper, Rahel","first_name":"Rahel"},{"full_name":"Neuba, Adam","first_name":"Adam","last_name":"Neuba"},{"id":"40342","last_name":"Steube","full_name":"Steube, Jakob","orcid":"0000-0003-3178-4429","first_name":"Jakob"},{"full_name":"Dietrich, Fabian","first_name":"Fabian","last_name":"Dietrich"},{"last_name":"Flörke","first_name":"Ulrich","full_name":"Flörke, Ulrich"},{"last_name":"Mangold","first_name":"Stefan","full_name":"Mangold, Stefan"},{"last_name":"Gerhards","first_name":"Markus","full_name":"Gerhards, Markus"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"}],"publication":"European Journal of Inorganic Chemistry","department":[{"_id":"43"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"publication_identifier":{"issn":["1434-1948"]},"publication_status":"published","status":"public","date_created":"2020-03-23T10:40:43Z","title":"N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction","user_id":"48467","year":"2017","type":"journal_article","citation":{"ieee":"P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,” European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi: 10.1002/ejic.201700064.","short":"P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.","bibtex":"@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064}, journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al.}, year={2017}, pages={1504–1509} }","mla":"Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, pp. 1504–09, doi:10.1002/ejic.201700064.","apa":"Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064","ama":"Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064","chicago":"Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064."},"page":"1504-1509","language":[{"iso":"eng"}],"date_updated":"2023-08-09T12:53:31Z","_id":"16319","doi":"10.1002/ejic.201700064"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","department":[{"_id":"304"}],"title":"Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory","language":[{"iso":"eng"}],"doi":"10.1002/qua.25150","date_updated":"2022-01-06T06:51:31Z","status":"public","date_created":"2019-09-16T12:52:43Z","volume":116,"author":[{"full_name":"Partovi-Azar, Pouya","first_name":"Pouya","last_name":"Partovi-Azar"},{"last_name":"Berg","full_name":"Berg, Matthias","first_name":"Matthias"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"publication":"International Journal of Quantum Chemistry","keyword":["Wannier orbitals","Van der Waals interactions","density functional theory","quantum harmonic oscillator"],"user_id":"71692","abstract":[{"text":"Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long-range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc.","lang":"eng"}],"year":"2016","type":"journal_article","citation":{"ama":"Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150","apa":"Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165. https://doi.org/10.1002/qua.25150","chicago":"Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.","bibtex":"@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory}, volume={116}, DOI={10.1002/qua.25150}, number={15}, journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165} }","mla":"Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.","short":"P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.","ieee":"P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory,” International Journal of Quantum Chemistry, vol. 116, no. 15, pp. 1160–1165, 2016."},"page":"1160-1165","issue":"15","_id":"13240","intvolume":" 116"},{"abstract":[{"lang":"eng","text":"The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc."}],"user_id":"71692","author":[{"last_name":"Köster","full_name":"Köster, Andreas","first_name":"Andreas"},{"first_name":"Thomas","full_name":"Spura, Thomas","last_name":"Spura"},{"first_name":"Gábor","full_name":"Rutkai, Gábor","last_name":"Rutkai"},{"first_name":"Jan","full_name":"Kessler, Jan","last_name":"Kessler"},{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"last_name":"Vrabec","full_name":"Vrabec, Jadran","first_name":"Jadran"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"publication":"Journal of Computational Chemistry","keyword":["liquid water","force matching","ab initio","molecular dynamics","Monte Carlo"],"volume":37,"status":"public","date_created":"2019-09-16T12:53:28Z","intvolume":" 37","_id":"13241","issue":"19","citation":{"bibtex":"@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398}, number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }","mla":"Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.","apa":"Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., & Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398","ama":"Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398","chicago":"Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.","ieee":"A. Köster et al., “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” Journal of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.","short":"A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838."},"type":"journal_article","year":"2016","page":"1828-1838","title":"Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations","department":[{"_id":"304"}],"publication_status":"published","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_updated":"2022-01-06T06:51:31Z","doi":"10.1002/jcc.24398","language":[{"iso":"eng"}]},{"date_created":"2023-06-26T08:11:59Z","status":"public","volume":93,"department":[{"_id":"304"}],"publication":"Phys. Rev. E","author":[{"last_name":"John","full_name":"John, Christopher","first_name":"Christopher"},{"last_name":"Spura","first_name":"Thomas","full_name":"Spura, Thomas"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","id":"49079","last_name":"Kühne"}],"user_id":"14931","title":"Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics","language":[{"iso":"eng"}],"citation":{"chicago":"John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).","short":"C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).","apa":"John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.","ama":"John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.","mla":"John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.","bibtex":"@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}, volume={93}, number={043305}, journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne, Thomas D.}, year={2016} }","ieee":"C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305, 2016."},"type":"journal_article","year":"2016","article_number":"043305","_id":"45766","intvolume":" 93","date_updated":"2023-06-26T08:12:06Z"},{"date_updated":"2023-09-26T13:25:17Z","_id":"25","citation":{"apa":"Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.","mla":"Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016.","bibtex":"@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }","short":"M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016."},"year":"2016","type":"conference","language":[{"iso":"eng"}],"title":"Using Approximate Computing in Scientific Codes","user_id":"15278","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2017-07-26T15:02:20Z","author":[{"last_name":"Lass","id":"24135","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Plessl","id":"16153","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian"}],"quality_controlled":"1","publication":"Workshop on Approximate Computing (AC)","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}]},{"title":"Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments","publication_identifier":{"issn":["2041-1723"]},"publication_status":"published","department":[{"_id":"304"}],"doi":"10.1038/ncomms9318","date_updated":"2023-06-26T07:56:31Z","language":[{"iso":"eng"}],"user_id":"14931","date_created":"2022-12-09T12:16:04Z","status":"public","volume":6,"keyword":["General Physics and Astronomy","General Biochemistry","Genetics and Molecular Biology","General Chemistry"],"publication":"Nature Communications","publisher":"Springer Science and Business Media LLC","author":[{"id":"60250","last_name":"Elgabarty","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","first_name":"Hossam"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"last_name":"Kühne","id":"49079","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"issue":"1","article_number":"8318","intvolume":" 6","_id":"34310","year":"2015","type":"journal_article","citation":{"short":"H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).","ieee":"H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.","chicago":"Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.","ama":"Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318","apa":"Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318","bibtex":"@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={10.1038/ncomms9318}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }","mla":"Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318."}},{"year":"2014","type":"journal_article","citation":{"ieee":"F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.","short":"F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).","mla":"Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 2014.","bibtex":"@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }","chicago":"Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).","apa":"Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304.","ama":"Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90."},"language":[{"iso":"eng"}],"article_number":"053304","_id":"45767","intvolume":" 90","date_updated":"2023-06-26T08:16:54Z","volume":90,"status":"public","date_created":"2023-06-26T08:16:46Z","author":[{"last_name":"Calcavecchia","full_name":"Calcavecchia, Francesco","first_name":"Francesco"},{"last_name":"Pederiva","full_name":"Pederiva, Francesco","first_name":"Francesco"},{"last_name":"Kalos","first_name":"Malvin H.","full_name":"Kalos, Malvin H."},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne","id":"49079"}],"department":[{"_id":"304"}],"publication":"Phys. Rev. E","title":"Sign problem of the fermionic shadow wave function","user_id":"14931"},{"type":"journal_article","citation":{"ieee":"D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.","short":"D. Richters, J. Chem. Phys. 140 (2014).","mla":"Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014.","bibtex":"@article{Richters_2014, title={Self-consistent field theory based molecular dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J. Chem. Phys.}, author={Richters, Dorothee }, year={2014} }","apa":"Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109.","ama":"Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140.","chicago":"Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014)."},"year":"2014","language":[{"iso":"eng"}],"date_updated":"2023-06-26T08:20:45Z","_id":"45768","intvolume":" 140","article_number":"34109","publication":"J. Chem. Phys.","department":[{"_id":"304"}],"author":[{"last_name":"Richters","first_name":"Dorothee ","full_name":"Richters, Dorothee "}],"volume":140,"date_created":"2023-06-26T08:20:01Z","status":"public","title":"Self-consistent field theory based molecular dynamics with linear system-size scaling","user_id":"14931"},{"title":"Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water","user_id":"14931","volume":4,"status":"public","date_created":"2023-06-26T08:23:49Z","author":[{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne","id":"49079"},{"full_name":"Khaliullin, Rustam Z.","first_name":"Rustam Z.","last_name":"Khaliullin"}],"publication":"Nature Commun.","department":[{"_id":"304"}],"article_number":"1450","_id":"45769","date_updated":"2023-06-26T08:24:15Z","intvolume":" 4","year":"2013","type":"journal_article","citation":{"bibtex":"@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }","mla":"Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun., vol. 4, 1450, 2013.","ama":"Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.","apa":"Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.","chicago":"Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun. 4 (2013).","ieee":"T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” Nature Commun., vol. 4, Art. no. 1450, 2013.","short":"T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013)."},"language":[{"iso":"eng"}]}]