{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"has_accepted_license":"1","quality_controlled":"1","oa":"1","abstract":[{"text":"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.","lang":"eng"}],"file_date_updated":"2020-05-25T15:21:56Z","date_created":"2020-03-10T15:12:31Z","ddc":["540"],"publication_status":"published","issue":"19","doi":"10.1063/5.0007045","article_number":"194103","file":[{"date_updated":"2020-05-25T15:21:56Z","date_created":"2020-05-25T15:21:56Z","file_size":4887650,"creator":"lass","access_level":"closed","content_type":"application/pdf","relation":"main_file","file_id":"17061","file_name":"5.0007045.pdf","success":1}],"status":"public","intvolume":"       152","year":"2020","author":[{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Marcella","full_name":"Iannuzzi, Marcella","last_name":"Iannuzzi"},{"first_name":"Mauro Del","full_name":"Ben, Mauro Del","last_name":"Ben"},{"first_name":"Vladimir V.","full_name":"Rybkin, Vladimir V.","last_name":"Rybkin"},{"first_name":"Patrick","last_name":"Seewald","full_name":"Seewald, Patrick"},{"first_name":"Frederick","full_name":"Stein, Frederick","last_name":"Stein"},{"last_name":"Laino","full_name":"Laino, Teodoro","first_name":"Teodoro"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"first_name":"Florian","full_name":"Schiffmann, Florian","last_name":"Schiffmann"},{"first_name":"Dorothea","full_name":"Golze, Dorothea","last_name":"Golze"},{"last_name":"Wilhelm","full_name":"Wilhelm, Jan","first_name":"Jan"},{"full_name":"Chulkov, Sergey","last_name":"Chulkov","first_name":"Sergey"},{"full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian","last_name":"Mohammad Hossein Bani-Hashemian","first_name":"Mohammad Hossein Bani-Hashemian"},{"full_name":"Weber, Valéry","last_name":"Weber","first_name":"Valéry"},{"first_name":"Urban","full_name":"Borstnik, Urban","last_name":"Borstnik"},{"first_name":"Mathieu","full_name":"Taillefumier, Mathieu","last_name":"Taillefumier"},{"last_name":"Jakobovits","full_name":"Jakobovits, Alice Shoshana","first_name":"Alice Shoshana"},{"last_name":"Lazzaro","full_name":"Lazzaro, Alfio","first_name":"Alfio"},{"last_name":"Pabst","full_name":"Pabst, Hans","first_name":"Hans"},{"full_name":"Müller, Tiziano","last_name":"Müller","first_name":"Tiziano"},{"full_name":"Schade, Robert","last_name":"Schade","id":"75963","orcid":"0000-0002-6268-539","first_name":"Robert"},{"full_name":"Guidon, Manuel","last_name":"Guidon","first_name":"Manuel"},{"first_name":"Samuel","full_name":"Andermatt, Samuel","last_name":"Andermatt"},{"last_name":"Holmberg","full_name":"Holmberg, Nico","first_name":"Nico"},{"first_name":"Gregory K.","full_name":"Schenter, Gregory K.","last_name":"Schenter"},{"first_name":"Anna","last_name":"Hehn","full_name":"Hehn, Anna"},{"full_name":"Bussy, Augustin","last_name":"Bussy","first_name":"Augustin"},{"full_name":"Belleflamme, Fabian","last_name":"Belleflamme","first_name":"Fabian"},{"first_name":"Gloria","last_name":"Tabacchi","full_name":"Tabacchi, Gloria"},{"full_name":"Glöß, Andreas","last_name":"Glöß","first_name":"Andreas"},{"first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135","last_name":"Lass"},{"last_name":"Bethune","full_name":"Bethune, Iain","first_name":"Iain"},{"first_name":"Christopher J.","last_name":"Mundy","full_name":"Mundy, Christopher J."},{"last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982"},{"last_name":"Watkins","full_name":"Watkins, Matt","first_name":"Matt"},{"first_name":"Joost","full_name":"VandeVondele, Joost","last_name":"VandeVondele"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"last_name":"Hutter","full_name":"Hutter, Jürg","first_name":"Jürg"}],"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","_id":"16277","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"volume":152,"user_id":"75963","external_id":{"arxiv":["2003.03868"]},"citation":{"mla":"Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, 194103, 2020, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19). doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","bibtex":"@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19194103}, journal={The Journal of Chemical Physics}, 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 et al.}, year={2020} }","ieee":"T. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, Art. no. 194103, 2020, doi: <a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), Article 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>","chicago":"Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020). <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>."},"language":[{"iso":"eng"}],"main_file_link":[{"url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true","open_access":"1"}],"date_updated":"2023-08-02T14:56:21Z","type":"journal_article","publication":"The Journal of Chemical Physics"}