{"paper":{"title":"CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Anna Hehn, Augustin Bussy, Beliz Sertcan G\\\"okmen, Benjamin Stamm, Bibek Samal, Chao Zhang, Christian S. Ahart, Christoph Schran, Clotilde S. Cucinotta, Dominik Marx, Filip Ivanovic, Franz P\\\"oschl, Frederick Stein, Harald Forbert, Hossam Elgabarty, Jan Wilhelm, Jelena Schmitz, Jochen Blumberger, Johann V. Potoschnig, J\\\"urg Hutter, Leonard Prokisch, Linnea Andersson, Marcella Iannuzzi, Margherita Buraschi, Matt B. Watkins, Matthias Krack, Maximilian Graml, Michele Nottoli, Ole Sch\\\"utt, Remi Pasquier, Ritaj Tyagi, Rustam Z. Khaliullin, Sebastian Ehlert, Sergey K. Chulkov, Shridhar Sanjay Shanbhag, Stefano Battaglia, Stepan Marek, Thomas D. K\\\"uhne, Vamsee Voora, Yang Yang, Zdenek Futera, Zehua Chen","submitted_at":"2026-07-24T21:11:07Z","abstract_excerpt":"One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. These capabilities are combined with a broad hierarchy of energy and force evaluation methods, ranging from classical and machine-learned interaction potentials and mixed quantum-classical multiscale and semiempirical schemes, to highly accurate quantum-mechan"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.22916","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.22916/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}