Browsing Kjemisk institutt by Author "Reine, Simen Sommerfelt"

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  • Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method 
    Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt; Kjærgaard, Thomas (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
  • 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 / PublishedVersion; Peer reviewed, 2020)
    The 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 ...
  • Density functional theory for large molecular systems 
    Reine, Simen Sommerfelt (Doctoral thesis / Doktoravhandling, 2009)
    Nøyaktige simuleringer av kjemiske og biologiske prosesser på molekylært nivå har lenge vært uoppnålig for en rekke molekylære systemer, og har nå blitt mulig for mange av disse systemene gjennom ny metodeutvikling av ...
  • Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model 
    Dundas, Karen Oda Hjorth Minde; Beerepoot, Maarten T. P.; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the ...
  • On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability 
    Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    The definiteness of the Mulliken and Dirac electron repulsion integral (ERI) matrices is examined for different classes of resolution-of-the-identity (RI) ERI approximations with particular focus on local fitting techniques. ...
  • Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements 
    Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity ...