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dc.contributor.authorJensen, Stig Rune
dc.contributor.authorDurdek, Antoine Pacifique Romain
dc.contributor.authorBjørgve, Magnar
dc.contributor.authorWind, Peter
dc.contributor.authorFlå, Tor
dc.contributor.authorFrediani, Luca
dc.date.accessioned2022-11-21T08:44:13Z
dc.date.available2022-11-21T08:44:13Z
dc.date.issued2022-07-18
dc.description.abstractWe have implemented a self-consistent feld solver for Hartree–Fock calculations, by making use of Multiwavelets and Multiresolution Analysis. We show how such a solver is inherently a preconditioned steepest descent method and therefore a good starting point for rapid convergence. A distinctive feature of our implementation is the absence of any reference to the kinetic energy operator. This is desirable when Multiwavelets are employed, because diferential operators such as the Laplacian in the kinetic energy are challenging to represent correctly. The theoretical framework is described in detail and the implemented algorithm is both presented in the paper and made available as a Python notebook. Two simple examples are presented, highlighting the main features of our implementation: arbitrary predefned precision, rapid and robust convergence, absence of the kinetic energy operator.en_US
dc.identifier.citationJensen, Durdek, Bjørgve, Wind, Flå, Frediani. Kinetic energy-free Hartree–Fock equations: an integral formulation. Journal of Mathematical Chemistry. 2022en_US
dc.identifier.cristinIDFRIDAID 2044144
dc.identifier.doi10.1007/s10910-022-01374-3
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.urihttps://hdl.handle.net/10037/27428
dc.language.isoengen_US
dc.publisherSpringeren_US
dc.relation.ispartofBjørgve, M. (2024). Unleashing the VAMPyR. A Python Journey into the Realm of Multiwavelets and Quantum Chemisty. (Doctoral thesis). <a href=https://hdl.handle.net/10037/33245>https://hdl.handle.net/10037/33245</a>.
dc.relation.journalJournal of Mathematical Chemistry
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2022 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleKinetic energy-free Hartree–Fock equations: an integral formulationen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Med mindre det står noe annet, er denne innførselens lisens beskrevet som Attribution 4.0 International (CC BY 4.0)