Browsing Kjemisk institutt by Author "Pedersen, Thomas Bondo"

Now showing items 21-23 of 23

  • The versatility of the Cholesky decomposition in electronic structure theory 
    Pedersen, Thomas Bondo; Lehtola, Susi; Galván, Ignacio Fdez.; Lindh, Roland (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion integrals (ERIs) has become a standard component of accelerated and reduced-scaling implementations of first-principles ...
  • Time-Dependent Coupled-Cluster Theory 
    Ofstad, Benedicte Sverdrup; Aurbakken, Einar; Schøyen, Øyvind Sigmundson; Kristiansen, Håkon Emil; Kvaal, Simen; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    Recent years have witnessed an increasing interest in time-dependent coupled-cluster (TDCC) theory for simulating laser-driven electronic dynamics in atoms and molecules, and for simulating molecular vibrational dynamics. ...
  • Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions 
    Aurbakken, Einar; Ofstad, Benedicte; Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen; Sørensen, Lasse Kragh; Lindh, Roland; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. ...