{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T02:46:45Z","timestamp":1785811605625,"version":"3.56.0"},"reference-count":108,"publisher":"AIP Publishing","issue":"18","license":[{"start":{"date-parts":[[2024,5,8]],"date-time":"2024-05-08T00:00:00Z","timestamp":1715126400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,5,8]],"date-time":"2024-05-08T00:00:00Z","timestamp":1715126400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["518707327"],"award-info":[{"award-number":["518707327"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001663","name":"Volkswagen Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001663","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,5,14]]},"abstract":"<jats:p>Spin\u2013orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange\u2013correlation energy has to be constructed as an explicit functional of the current density, and a generalized kinetic energy density has to be formed to satisfy theoretical constraints. Herein, we generalize our previously presented formalism of spin\u2013orbit current density functional theory [Holzer et al., J. Chem. Phys. 157, 204102 (2022)] to non-magnetic and magnetic periodic systems of arbitrary dimension. In addition to the ground-state exchange\u2013correlation potential, analytical derivatives such as geometry gradients and stress tensors are implemented. The importance of the current density is assessed for band gaps, lattice constants, magnetic transitions, and Rashba splittings. In the latter, the impact of the current density may be larger than the deviation between different density functional approximations.<\/jats:p>","DOI":"10.1063\/5.0209704","type":"journal-article","created":{"date-parts":[[2024,5,8]],"date-time":"2024-05-08T10:11:51Z","timestamp":1715163111000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["Current density functional framework for spin\u2013orbit coupling: Extension to periodic systems"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8344-113X","authenticated-orcid":false,"given":"Yannick J.","family":"Franzke","sequence":"first","affiliation":[{"name":"Otto Schott Institute of Materials Research, Friedrich Schiller University Jena 1 , L\u00f6bdergraben 32, 07743 Jena, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8234-260X","authenticated-orcid":false,"given":"Christof","family":"Holzer","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT) 2 , Wolfgang-Gaede-Stra\u00dfe 1, 76131 Karlsruhe, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,5,8]]},"reference":[{"key":"2024050810114661500_c1","doi-asserted-by":"publisher","first-page":"150901","DOI":"10.1063\/1.4704546","volume":"136","year":"2012","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c2","doi-asserted-by":"publisher","first-page":"18A301","DOI":"10.1063\/1.4869598","volume":"140","year":"2014","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c3","doi-asserted-by":"publisher","first-page":"036402","DOI":"10.1103\/physrevlett.115.036402","volume":"115","year":"2015","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c4","doi-asserted-by":"publisher","first-page":"2315","DOI":"10.1080\/00268976.2017.1333644","volume":"115","year":"2017","journal-title":"Mol. Phys."},{"key":"2024050810114661500_c5","doi-asserted-by":"publisher","first-page":"073001","DOI":"10.1103\/physrevlett.117.073001","volume":"117","year":"2016","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c6","doi-asserted-by":"publisher","first-page":"355","DOI":"10.1021\/ct300868x","volume":"9","year":"2013","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c7","doi-asserted-by":"publisher","first-page":"035118","DOI":"10.1103\/physrevb.95.035118","volume":"95","year":"2017","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c8","doi-asserted-by":"publisher","first-page":"32184","DOI":"10.1039\/c7cp04913g","volume":"19","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024050810114661500_c9","doi-asserted-by":"publisher","first-page":"323","DOI":"10.1021\/acs.jctc.1c01027","volume":"18","year":"2022","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c10","doi-asserted-by":"publisher","first-page":"2246","DOI":"10.1021\/acs.jctc.1c01175","volume":"18","year":"2022","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c11","doi-asserted-by":"publisher","first-page":"214101","DOI":"10.1063\/5.0091198","volume":"156","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c12","doi-asserted-by":"publisher","first-page":"5069","DOI":"10.1021\/acs.jctc.9b00322","volume":"15","year":"2019","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c13","doi-asserted-by":"publisher","first-page":"2928","DOI":"10.1021\/acs.jctc.1c00203","volume":"17","year":"2021","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c14","doi-asserted-by":"publisher","first-page":"e1755064","DOI":"10.1080\/00268976.2020.1755064","volume":"118","year":"2020","journal-title":"Mol. Phys."},{"key":"2024050810114661500_c15","doi-asserted-by":"publisher","first-page":"164102","DOI":"10.1063\/5.0069177","volume":"155","year":"2021","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c16","doi-asserted-by":"publisher","first-page":"124108","DOI":"10.1063\/5.0111693","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c17","doi-asserted-by":"publisher","first-page":"094110","DOI":"10.1063\/5.0098787","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c18","doi-asserted-by":"publisher","first-page":"3460","DOI":"10.1021\/acs.jctc.2c00160","volume":"18","year":"2022","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c19","doi-asserted-by":"publisher","first-page":"2010","DOI":"10.1021\/acs.jctc.2c01248","volume":"19","year":"2023","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c20","doi-asserted-by":"publisher","first-page":"244118","DOI":"10.1063\/5.0179260","volume":"159","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c21","doi-asserted-by":"publisher","first-page":"093803","DOI":"10.1103\/physrevmaterials.7.093803","volume":"7","year":"2023","journal-title":"Phys. Rev. Mater."},{"key":"2024050810114661500_c22","doi-asserted-by":"publisher","first-page":"4169","DOI":"10.1021\/acs.jctc.5b00535","volume":"11","year":"2015","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c23","doi-asserted-by":"publisher","first-page":"034101","DOI":"10.1063\/1.4861427","volume":"140","year":"2014","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c24","doi-asserted-by":"publisher","first-page":"2166","DOI":"10.1021\/acs.jctc.0c01297","volume":"17","year":"2021","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c25","doi-asserted-by":"publisher","first-page":"4335","DOI":"10.1021\/acs.jpclett.2c01082","volume":"13","year":"2022","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024050810114661500_c26","first-page":"383","article-title":"Spin-interactions and the non-relativistic limit of electrodynamics","volume-title":"Advances in Quantum Chemistry, Vol. 48","author":"Sabin","year":"2005"},{"key":"2024050810114661500_c27","doi-asserted-by":"publisher","first-page":"3077","DOI":"10.1002\/cphc.201100682","volume":"12","year":"2011","journal-title":"ChemPhysChem"},{"key":"2024050810114661500_c28","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1146\/annurev-physchem-032511-143755","volume":"63","year":"2012","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2024050810114661500_c29","doi-asserted-by":"publisher","first-page":"8870","DOI":"10.1063\/1.464444","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c30","doi-asserted-by":"publisher","first-page":"205107","DOI":"10.1103\/physrevb.71.205107","volume":"71","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c31","doi-asserted-by":"publisher","first-page":"124103","DOI":"10.1063\/1.2777140","volume":"127","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c32","doi-asserted-by":"publisher","first-page":"044112","DOI":"10.1063\/1.3300063","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c33","doi-asserted-by":"publisher","first-page":"032515","DOI":"10.1103\/physreva.80.032515","volume":"80","year":"2009","journal-title":"Phys. Rev. A"},{"key":"2024050810114661500_c34","doi-asserted-by":"publisher","first-page":"164105","DOI":"10.1063\/1.4759080","volume":"137","year":"2012","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c35","doi-asserted-by":"publisher","first-page":"214103","DOI":"10.1063\/5.0010400","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c36","doi-asserted-by":"publisher","first-page":"204102","DOI":"10.1063\/5.0122394","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c37","doi-asserted-by":"publisher","first-page":"013802","DOI":"10.1103\/physrevmaterials.8.013802","volume":"8","year":"2024","journal-title":"Phys. Rev. Mater."},{"key":"2024050810114661500_c38","unstructured":"J. K.\n            Desmarais\n          , J.Maul, B.Civalleri, A.Erba, G.Vignale, and S.Pittalis, arXiv:2401.07581 (2024)."},{"key":"2024050810114661500_c39","doi-asserted-by":"publisher","first-page":"062506","DOI":"10.1103\/physreva.86.062506","volume":"86","year":"2012","journal-title":"Phys. Rev. A"},{"key":"2024050810114661500_c40","doi-asserted-by":"publisher","first-page":"6935","DOI":"10.1063\/1.1503772","volume":"117","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c41","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1088\/0305-4608\/18\/3\/018","volume":"18","year":"1988","journal-title":"J.\u00a0Phys. F: Met. Phys."},{"key":"2024050810114661500_c42","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1002\/jcc.10043","volume":"23","year":"2002","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c43","doi-asserted-by":"publisher","first-page":"814","DOI":"10.1002\/jcc.10066","volume":"23","year":"2002","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c44","doi-asserted-by":"publisher","first-page":"1748","DOI":"10.1039\/b717719d","volume":"10","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024050810114661500_c45","doi-asserted-by":"publisher","first-page":"125119","DOI":"10.1103\/physrevb.75.125119","volume":"75","year":"2007","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c46","doi-asserted-by":"publisher","first-page":"2193","DOI":"10.1021\/ct300441z","volume":"8","year":"2012","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c47","doi-asserted-by":"publisher","first-page":"035117","DOI":"10.1103\/physrevb.87.035117","volume":"87","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c48","doi-asserted-by":"publisher","first-page":"2617","DOI":"10.1080\/00268976.2013.802037","volume":"111","year":"2013","journal-title":"Mol. Phys."},{"key":"2024050810114661500_c49","doi-asserted-by":"publisher","first-page":"2591","DOI":"10.1021\/acs.jctc.7b00104","volume":"13","year":"2017","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c50","doi-asserted-by":"publisher","first-page":"184111","DOI":"10.1063\/1.5121713","volume":"151","year":"2019","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c51","doi-asserted-by":"publisher","first-page":"204110","DOI":"10.1063\/5.0051447","volume":"154","year":"2021","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c52","doi-asserted-by":"publisher","first-page":"5050","DOI":"10.1021\/acs.jpca.2c03579","volume":"126","year":"2022","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024050810114661500_c53","doi-asserted-by":"publisher","first-page":"194117","DOI":"10.1063\/5.0175758","volume":"159","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c54","doi-asserted-by":"publisher","first-page":"670","DOI":"10.1021\/acs.jpca.3c07093","volume":"128","year":"2024","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024050810114661500_c55","unstructured":"TURBOMOLE GmbH, Manual of TURBOMOLE V7.8.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989\u20132007, TURBOMOLE GmbH, since 2007; available at https:\/\/www.turbomole.org\/turbomole\/turbomole-documentation\/ (retrieved March 4, 2024)."},{"key":"2024050810114661500_c56","doi-asserted-by":"publisher","first-page":"165144","DOI":"10.1103\/PhysRevB.109.165144","volume":"109","year":"2024","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c57","doi-asserted-by":"publisher","first-page":"090903","DOI":"10.1063\/5.0015279","volume":"153","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c58","doi-asserted-by":"publisher","first-page":"214101","DOI":"10.1063\/1.3267858","volume":"131","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c59","doi-asserted-by":"publisher","first-page":"3097","DOI":"10.1021\/ct200412r","volume":"7","year":"2011","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c60","doi-asserted-by":"publisher","first-page":"3029","DOI":"10.1021\/acs.jctc.5b00252","volume":"11","year":"2015","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c61","doi-asserted-by":"publisher","first-page":"2518","DOI":"10.1002\/jcc.24477","volume":"37","year":"2016","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c62","doi-asserted-by":"publisher","first-page":"1521","DOI":"10.1002\/jcc.23961","volume":"36","year":"2015","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c63","doi-asserted-by":"publisher","first-page":"2563","DOI":"10.1002\/jcc.26033","volume":"40","year":"2019","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c64","doi-asserted-by":"publisher","first-page":"4567","DOI":"10.1021\/acs.jctc.8b00122","volume":"14","year":"2018","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c65","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2024050810114661500_c66","doi-asserted-by":"publisher","first-page":"6859","DOI":"10.1021\/acs.jctc.3c00347","volume":"19","year":"2023","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024050810114661500_c67","unstructured":"TURBOMOLE GmbH, Developers\u2019 version of TURBOMOLE V7.8.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989\u20132007, TURBOMOLE GmbH, since 2007; available at https:\/\/www.turbomole.org (retrieved March 4, 2024)."},{"key":"2024050810114661500_c68","doi-asserted-by":"publisher","first-page":"213","DOI":"10.1016\/0009-2614(96)00600-8","volume":"257","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2024050810114661500_c69","unstructured":"A. I.\n            Pausch\n          , \u201cDevelopment and application of efficient computational methods for molecular spectroscopy in finite magnetic fields,\u201d Dissertation (Dr. rer. nat.), Karlsruhe Institute of Technology (KIT), Germany, 2022."},{"key":"2024050810114661500_c70","doi-asserted-by":"publisher","first-page":"144434","DOI":"10.1103\/physrevb.68.144434","volume":"68","year":"2003","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c71","doi-asserted-by":"publisher","first-page":"262","DOI":"10.1016\/j.susc.2004.05.055","volume":"566\u2013568","year":"2004","journal-title":"Surf. Sci."},{"key":"2024050810114661500_c72","doi-asserted-by":"publisher","first-page":"224418","DOI":"10.1103\/physrevb.72.224418","volume":"72","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c73","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1038\/nnano.2007.419","volume":"3","year":"2008","journal-title":"Nat. Nanotechnol."},{"key":"2024050810114661500_c74","doi-asserted-by":"publisher","first-page":"060408(R)","DOI":"10.1103\/physrevb.79.060408","volume":"79","year":"2009","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c75","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/physrevlett.91.146401","volume":"91","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c76","doi-asserted-by":"publisher","first-page":"174102","DOI":"10.1063\/1.3495681","volume":"133","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c77","doi-asserted-by":"publisher","first-page":"164108","DOI":"10.1063\/1.3119665","volume":"130","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c78","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"2024050810114661500_c79","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1002\/jcc.23153","volume":"34","year":"2013","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c80","doi-asserted-by":"publisher","first-page":"1285","DOI":"10.1002\/jcc.25195","volume":"39","year":"2018","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c81","doi-asserted-by":"publisher","first-page":"2364","DOI":"10.1002\/jcc.26013","volume":"40","year":"2019","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c82","doi-asserted-by":"publisher","first-page":"1064","DOI":"10.1002\/jcc.26521","volume":"42","year":"2021","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c83","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1002\/jcc.26839","volume":"43","year":"2022","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c84","doi-asserted-by":"publisher","first-page":"1418","DOI":"10.1002\/jcc.27097","volume":"44","year":"2023","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c85","doi-asserted-by":"publisher","first-page":"4862","DOI":"10.1039\/b610211e","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024050810114661500_c86","doi-asserted-by":"publisher","first-page":"194101","DOI":"10.1063\/1.2370993","volume":"125","year":"2006","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c87","doi-asserted-by":"publisher","first-page":"8208","DOI":"10.1021\/acs.jpclett.0c02405","volume":"11","year":"2020","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024050810114661500_c88","doi-asserted-by":"publisher","first-page":"9248","DOI":"10.1021\/acs.jpclett.0c03077","volume":"11","year":"2020","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024050810114661500_c89","doi-asserted-by":"publisher","first-page":"033082","DOI":"10.1103\/physrevresearch.1.033082","volume":"1","year":"2019","journal-title":"Phys. Rev. Res."},{"key":"2024050810114661500_c90","doi-asserted-by":"publisher","first-page":"2544","DOI":"10.1103\/physrevlett.82.2544","volume":"82","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c91","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c92","doi-asserted-by":"publisher","first-page":"11113","DOI":"10.1063\/1.1622924","volume":"119","year":"2003","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c93","doi-asserted-by":"publisher","first-page":"124101","DOI":"10.1063\/1.2647019","volume":"126","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c94","doi-asserted-by":"publisher","first-page":"6537","DOI":"10.1039\/c4cs00102h","volume":"43","year":"2014","journal-title":"Chem. Soc. Rev."},{"key":"2024050810114661500_c95","doi-asserted-by":"publisher","first-page":"026403","DOI":"10.1103\/physrevlett.103.026403","volume":"103","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c96","doi-asserted-by":"publisher","first-page":"179902","DOI":"10.1103\/physrevlett.106.179902","volume":"106","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c97","doi-asserted-by":"publisher","first-page":"227","DOI":"10.1016\/j.chemphys.2004.10.005","volume":"311","year":"2005","journal-title":"Chem. Phys."},{"key":"2024050810114661500_c98","doi-asserted-by":"publisher","first-page":"13877","DOI":"10.1021\/jp065887l","volume":"110","year":"2006","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024050810114661500_c99","doi-asserted-by":"publisher","first-page":"076802","DOI":"10.1103\/physrevlett.107.076802","volume":"107","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"2024050810114661500_c100","doi-asserted-by":"publisher","first-page":"324","DOI":"10.1038\/s41563-019-0294-7","volume":"18","year":"2019","journal-title":"Nat. Mater."},{"key":"2024050810114661500_c101","doi-asserted-by":"publisher","first-page":"153402","DOI":"10.1103\/physrevb.84.153402","volume":"84","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2024050810114661500_c102","doi-asserted-by":"publisher","first-page":"064001","DOI":"10.1103\/physrevmaterials.7.064001","volume":"7","year":"2023","journal-title":"Phys. Rev. Mater."},{"key":"2024050810114661500_c103","doi-asserted-by":"publisher","first-page":"031102","DOI":"10.1063\/5.0103898","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c104","doi-asserted-by":"publisher","first-page":"111102","DOI":"10.1063\/5.0113083","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c105","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c106","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","year":"2011","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024050810114661500_c107","doi-asserted-by":"publisher","first-page":"084117","DOI":"10.1063\/5.0011849","volume":"153","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024050810114661500_c108","doi-asserted-by":"publisher","first-page":"061101","DOI":"10.1063\/5.0041008","volume":"154","year":"2021","journal-title":"J.\u00a0Chem. Phys."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0209704\/19932674\/184101_1_5.0209704.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0209704\/19932674\/184101_1_5.0209704.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0209704\/19932674\/184101_1_5.0209704.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T20:20:51Z","timestamp":1748377251000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/160\/18\/184101\/3290450\/Current-density-functional-framework-for-spin"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,5,8]]},"references-count":108,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2024,5,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0209704","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2024,5,14]]},"published":{"date-parts":[[2024,5,8]]},"article-number":"184101"}}