Browsing Kjemisk institutt by Author "David, Grégoire"

Now showing items 1-3 of 3

  • An Embedded Fragment Method for Molecules in Strong Magnetic Fields 
    Speake, Benjamin T.; Irons, Tom JP; Wibowo, Meilani; Johnson, Andrew G; David, Grégoire; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree–Fock, ...
  • 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 ...
  • 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 ...