dc.date.accessioned | 2019-12-03T19:52:05Z | |
dc.date.available | 2019-12-03T19:52:05Z | |
dc.date.created | 2018-12-08T20:00:33Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Laestadius, Andre Penz, Markus Tellgren, Erik Ruggenthaler, Michael Kvaal, Simen Helgaker, Trygve . Generalized Kohn-Sham iteration on Banach spaces. Journal of Chemical Physics. 2018, 149(16), 1-9 | |
dc.identifier.uri | http://hdl.handle.net/10852/71154 | |
dc.description.abstract | A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, its convex and lower semi-continuous extension is regularized to obtain differentiability. This extra layer allows us to rigorously introduce, in contrast to the common unregularized approach, a well-defined KS iteration scheme. Convergence in a weak sense is then proven. This generalized formulation is applicable to a wide range of different density-functional theories and possibly even to models outside of quantum mechanics. | |
dc.description.abstract | 164103 | |
dc.language | EN | |
dc.publisher | American Institute of Physics (AIP) | |
dc.title | Generalized Kohn-Sham iteration on Banach spaces | |
dc.type | Journal article | |
dc.creator.author | Laestadius, Andre | |
dc.creator.author | Penz, Markus | |
dc.creator.author | Tellgren, Erik | |
dc.creator.author | Ruggenthaler, Michael | |
dc.creator.author | Kvaal, Simen | |
dc.creator.author | Helgaker, Trygve | |
cristin.unitcode | 185,15,12,70 | |
cristin.unitname | Hylleraas-senteret | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1640679 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=149&rft.spage=1&rft.date=2018 | |
dc.identifier.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 149 | |
dc.identifier.issue | 16 | |
dc.identifier.doi | https://doi.org/10.1063/1.5037790 | |
dc.identifier.urn | URN:NBN:no-74241 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0021-9606 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/71154/2/MYreg_JCP_article_ver11-revision-2.pdf | |
dc.type.version | AcceptedVersion | |