Browsing Kjemisk institutt by Author "Irons, Tom J. P."

Now showing items 1-7 of 7

  • Extending conceptual DFT to include external variables: the influence of magnetic fields 
    Francotte, Robin; Irons, Tom J. P.; Teale, Andrew Michael; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant ...
  • Magnetic optical rotation from real-time simulations in finite magnetic fields 
    Ofstad, Benedicte; Wibowo-Teale, Meilani; Kristiansen, Håkon Emil; Aurbakken, Einar; Kitsaras, Marios-Petros; Schøyen, Øyvind Sigmundson; Hauge, Eirill Strand; Irons, Tom J. P.; Kvaal, Simen; Stopkowicz, Stella; Wibowo-Teale, Andrew M.; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us ...
  • Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods 
    Wibowo, Meilani; Irons, Tom J. P.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    An implementation of real-time time-dependent Hartree–Fock (RT-TDHF) and current density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, ...
  • Optimizing Molecular Geometries in Strong Magnetic Fields 
    Irons, Tom J. P.; David, Grégoire; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required ...
  • Revealing the exotic structure of molecules in strong magnetic fields 
    Pemberton, Miles J.; Irons, Tom J. P.; Helgaker, Trygve; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change ...
  • Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison between Energy-and Variance-Based Approaches 
    David, Grégoire; Irons, Tom J. P.; Fouda, Adam E. A.; Furness, James W.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent ...
  • Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs 
    Irons, Tom J. P.; Garner, Adam; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using ...