Browsing Kjemisk institutt by Author "Hansen, Audun Skau"

Now showing items 1-4 of 4

  • Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions 
    Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model ...
  • Local correlation methods for infinite systems 
    Hansen, Audun Skau (Doctoral thesis / Doktoravhandling, 2021)
    Quantum Chemistry constitutes an extensive framework for accurately simulating the electronic wavefunction of atoms and molecules. The same framework may in principle be applied to the domain of periodic structures such ...
  • Representation of the virtual space in extended systems – a correlation energy convergence study 
    Hansen, Audun Skau; Baardsen, Gustav; Rebolini, Elisa; Maschio, Lorenzo; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the canonical result for three insulating crystals with either projected ...
  • Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems 
    Hansen, Audun Skau; Aurbakken, Einar; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Local approximations facilitate the application of post-Hartree–Fock methods in the condensed phase, but simultaneously introduce errors leading to discontinuous potential-energy surfaces. In this work, we explore how these ...