--- _id: '1590' 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." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: 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} }' 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.' 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.' 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.' conference: end_date: 2018-07-04 location: Basel, Switzerland name: Platform for Advanced Scientific Computing Conference (PASC) start_date: 2018-07-02 date_created: 2018-03-22T10:53:01Z date_updated: 2023-09-26T11:48:12Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1145/3218176.3218231 external_id: arxiv: - '1710.10899' keyword: - approximate computing - linear algebra - matrix inversion - matrix p-th roots - numeric algorithm - parallel computing language: - iso: eng place: New York, NY, USA project: - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Proc. Platform for Advanced Scientific Computing (PASC) Conference publication_identifier: isbn: - 978-1-4503-5891-0/18/07 publisher: ACM quality_controlled: '1' status: public title: A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices type: conference user_id: '15278' year: '2018' ... --- _id: '13238' abstract: - lang: eng 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. author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Uwe full_name: Gerstmann, Uwe last_name: Gerstmann - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wolf G. full_name: Schmidt, Wolf G. last_name: Schmidt citation: 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 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 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} }' 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.' 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. 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. short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282. date_created: 2019-09-16T12:39:15Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/jcc.24878 intvolume: ' 38' issue: '26' keyword: - density functional theory - bonding - crystal orbital Hamilton population - indium nanowires - phase transition language: - iso: eng page: 2276-2282 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_status: published status: public title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition type: journal_article user_id: '71692' volume: 38 year: '2017' ... --- _id: '13239' author: - first_name: ' Sam ' full_name: 'Azadi, Sam ' last_name: Azadi - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: 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 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 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.' 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. 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. short: Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503. date_created: 2019-09-16T12:51:16Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1063/1.4976836 intvolume: ' 146' issue: '8' language: - iso: eng page: '084503' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Chemical Physics publication_status: published status: public title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo type: journal_article user_id: '71692' volume: 146 year: '2017' ... --- _id: '13417' author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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. 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. 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. short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282. date_created: 2019-09-20T11:56:58Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '304' doi: 10.1002/jcc.24878 funded_apc: '1' language: - iso: eng page: 2276-2282 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition type: journal_article user_id: '16199' year: '2017' ... --- _id: '16319' author: - first_name: Peter full_name: Zimmer, Peter last_name: Zimmer - first_name: Patrick full_name: Müller, Patrick id: '54037' last_name: Müller orcid: 0000-0003-1103-4073 - first_name: Lukas full_name: Burkhardt, Lukas id: '54038' last_name: Burkhardt orcid: 0000-0003-0747-9811 - first_name: Rahel full_name: Schepper, Rahel last_name: Schepper - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Fabian full_name: Dietrich, Fabian last_name: Dietrich - first_name: Ulrich full_name: Flörke, Ulrich last_name: Flörke - first_name: Stefan full_name: Mangold, Stefan last_name: Mangold - first_name: Markus full_name: Gerhards, Markus last_name: Gerhards - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: 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 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 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} }' 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. 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.' 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. 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. date_created: 2020-03-23T10:40:43Z date_updated: 2023-08-09T12:53:31Z department: - _id: '43' - _id: '306' - _id: '304' - _id: '35' doi: 10.1002/ejic.201700064 language: - iso: eng page: 1504-1509 publication: European Journal of Inorganic Chemistry publication_identifier: issn: - 1434-1948 publication_status: published status: public title: N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction type: journal_article user_id: '48467' year: '2017' ... --- _id: '13240' abstract: - lang: eng 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. author: - first_name: Pouya full_name: Partovi-Azar, Pouya last_name: Partovi-Azar - first_name: Matthias full_name: Berg, Matthias last_name: Berg - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne 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 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} }' 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.' 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. 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. date_created: 2019-09-16T12:52:43Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/qua.25150 intvolume: ' 116' issue: '15' keyword: - Wannier orbitals - Van der Waals interactions - density functional theory - quantum harmonic oscillator language: - iso: eng page: 1160-1165 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: International Journal of Quantum Chemistry publication_status: published status: public title: Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory type: journal_article user_id: '71692' volume: 116 year: '2016' ... --- _id: '13241' 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. author: - first_name: Andreas full_name: Köster, Andreas last_name: Köster - 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 - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Jadran full_name: Vrabec, Jadran last_name: Vrabec - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: 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 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 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} }' 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. 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. short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838. date_created: 2019-09-16T12:53:28Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/jcc.24398 intvolume: ' 37' issue: '19' keyword: - liquid water - force matching - ab initio - molecular dynamics - Monte Carlo language: - iso: eng page: 1828-1838 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_status: published status: public title: Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations type: journal_article user_id: '71692' volume: 37 year: '2016' ... --- _id: '45766' article_number: '043305' author: - first_name: Christopher full_name: John, Christopher last_name: John - first_name: Thomas full_name: Spura, Thomas last_name: Spura - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: 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.' 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.' 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} }' 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).' 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.' 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.' short: C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016). date_created: 2023-06-26T08:11:59Z date_updated: 2023-06-26T08:12:06Z department: - _id: '304' intvolume: ' 93' language: - iso: eng publication: Phys. Rev. E status: public title: 'Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics' type: journal_article user_id: '14931' volume: 93 year: '2016' ... --- _id: '25' author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.' apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC). 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} }' chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016. ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016. mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016. short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.' date_created: 2017-07-26T15:02:20Z date_updated: 2023-09-26T13:25:17Z department: - _id: '27' - _id: '518' - _id: '304' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Workshop on Approximate Computing (AC) quality_controlled: '1' status: public title: Using Approximate Computing in Scientific Codes type: conference user_id: '15278' year: '2016' ... --- _id: '34310' article_number: '8318' author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: 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} }' 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. 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.' 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. short: H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015). date_created: 2022-12-09T12:16:04Z date_updated: 2023-06-26T07:56:31Z department: - _id: '304' doi: 10.1038/ncomms9318 intvolume: ' 6' issue: '1' keyword: - General Physics and Astronomy - General Biochemistry - Genetics and Molecular Biology - General Chemistry language: - iso: eng publication: Nature Communications publication_identifier: issn: - 2041-1723 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments type: journal_article user_id: '14931' volume: 6 year: '2015' ... --- _id: '45767' article_number: '053304' author: - first_name: Francesco full_name: Calcavecchia, Francesco last_name: Calcavecchia - first_name: Francesco full_name: Pederiva, Francesco last_name: Pederiva - first_name: Malvin H. full_name: Kalos, Malvin H. last_name: Kalos - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: ama: Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90. 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. 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). 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. mla: Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 2014. short: F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014). date_created: 2023-06-26T08:16:46Z date_updated: 2023-06-26T08:16:54Z department: - _id: '304' intvolume: ' 90' language: - iso: eng publication: Phys. Rev. E status: public title: Sign problem of the fermionic shadow wave function type: journal_article user_id: '14931' volume: 90 year: '2014' ... --- _id: '45768' article_number: '34109' author: - first_name: 'Dorothee ' full_name: 'Richters, Dorothee ' last_name: Richters citation: ama: Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140. apa: Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109. 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} }' chicago: Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014). ieee: D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014. mla: Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014. short: D. Richters, J. Chem. Phys. 140 (2014). date_created: 2023-06-26T08:20:01Z date_updated: 2023-06-26T08:20:45Z department: - _id: '304' intvolume: ' 140' language: - iso: eng publication: J. Chem. Phys. status: public title: Self-consistent field theory based molecular dynamics with linear system-size scaling type: journal_article user_id: '14931' volume: 140 year: '2014' ... --- _id: '45769' article_number: '1450' author: - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin citation: 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. 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} }' 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. 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. short: T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013). date_created: 2023-06-26T08:23:49Z date_updated: 2023-06-26T08:24:15Z department: - _id: '304' intvolume: ' 4' language: - iso: eng publication: Nature Commun. status: public title: Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water type: journal_article user_id: '14931' volume: 4 year: '2013' ...