{"id":"W3027308092","doi":"10.1063/5.0007045","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","year":2020,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4117,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"H2020 European Research Council; Engineering and Physical Sciences Research Council; U.S. Department of Energy; European Commission; National Supercomputing Centre Singapore; Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation; Compute Canada; Deutsche Forschungsgemeinschaft; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Centro Svizzero di Calcolo Scientifico; Universität Paderborn","keywords":"Electronic structure; Molecular dynamics; Computer science; Massively parallel; Linear scale; Gaussian; Statistical physics; Software; Computational science; Density functional theory; Computational chemistry; Physics; Chemistry; Parallel computing","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null}