Browsing Kjemisk institutt by Author "Huynh, Bang C."

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  • 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 ...
  • QSym 2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure 
    Huynh, Bang C.; Wibowo-Teale, Meilani; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2024)
    Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry ...
  • 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 ...