Browsing Kjemisk institutt by Author "Irons, Tom JP"

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  • 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, ...
  • Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study 
    Teale, Andrew Michael; Irons, Tom JP; Huynh, Bang C.; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fields. From conceptual DFT studies on atoms in strong magnetic fields, changes ...
  • Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method 
    Wibowo, Meilani; Huynh, Bang C.; Cheng, Chi Y.; Irons, Tom JP; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this ...