Browsing Kjemisk institutt by Author "Delcey, Mickaël G."

Now showing items 1-2 of 2

  • Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry 
    Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio; Lindh, Roland (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On ...
  • Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex 
    Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; González, Leticia (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, ...