Blar i forfatter Artikler, rapporter og annet (kjemi) "Jensen, Hans Jørgen Aa."

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

      Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen O.H; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik Donovan; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-05)
      The <i>Dalton Project</i> 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 ...

    • Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures 

      Pototschnig, Johann V.; Papadopoulos, Anastasios; Lyakh, Dmitry I.; Repisky, Michal; Halbert, Loïc; Gomes, Andre Severo Pereira; Jensen, Hans Jørgen Aa.; Visscher, Lucas (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-08-09)
      In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules ...