Browsing Kjemisk institutt by Author "Reimann, Sarah"

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  • Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection 
    Reimann, Sarah; Borgoo, Alex; Tellgren, Erik; Teale, Andrew Michael; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is ...
  • Treatment of Magnetic Fields in Density-Functional Theory 
    Reimann, Sarah (Doctoral thesis / Doktoravhandling, 2018)
    Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to ...