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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

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cris.lastimport.scopus2024-02-12T20:21:20Z
dc.abstract.enThe Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDundas, Karen Oda Hjorth
dc.contributor.authorReinholdt, Peter
dc.contributor.authorLi, Xin
dc.contributor.authorRingholm, Magnus
dc.contributor.authorReine, Simen
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorKjellgren, Erik
dc.contributor.authorVahtras, Olav
dc.contributor.authorHedegård, Erik D.
dc.contributor.authorRinkevicius, Zilvinas
dc.contributor.authorPedersen, Thomas Bondo
dc.contributor.authorList, Nanna H.
dc.contributor.authorRemigio, Roberto Di
dc.contributor.authorTenorio, Bruno Nunes Cabral
dc.contributor.authorFaber, Rasmus
dc.contributor.authorDi, Roberto
dc.contributor.authorNorman, Patrick
dc.contributor.authorNunes, Bruno
dc.contributor.authorNorman, Patrick
dc.contributor.authorFaber, Rasmus
dc.contributor.authorJensen, Hans Jørgen Aa.
dc.contributor.authorBondo, Thomas
dc.contributor.authorBast, Radovan
dc.contributor.authorCoriani, Sonia
dc.contributor.authorKongsted, Jacob
dc.contributor.authorHelgaker, Trygve
dc.contributor.authorRuud, Kenneth
dc.contributor.authorReinholdt, Peter
dc.contributor.authorKjellgren, Erik
dc.contributor.authorVahtras, Olav
dc.contributor.authorRinkevicius, Zilvinas
dc.contributor.authorLi, Xin
dc.contributor.authorOda, Karen
dc.contributor.authorHelgaker, Trygve
dc.contributor.authorRuud, Kenneth
dc.contributor.authorReine, Simen
dc.contributor.authorMagnus, Jógvan
dc.contributor.authorJørgen, Hans
dc.contributor.authorCoriani, Sonia
dc.contributor.authorKongsted, Jacob
dc.contributor.authorMikkelsen, Kurt V.
dc.contributor.authorSauer, Stephan P. A.
dc.contributor.authorCukras, Janusz
dc.contributor.authorH., Nanna
dc.contributor.authorD., Erik
dc.contributor.authorP., Stephan
dc.contributor.authorV., Kurt
dc.date.accessioned2024-01-24T21:17:02Z
dc.date.available2024-01-24T21:17:02Z
dc.date.issued2020
dc.description.financePublikacja bezkosztowa
dc.description.number21
dc.description.volume152
dc.identifier.doi10.1063/1.5144298
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/104307
dc.identifier.weblinkhttps://doi.org/10.1063/1.5144298
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pages214115
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleDalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
dc.typeJournalArticle
dspace.entity.typePublication