Browsing Kjemisk institutt by Author "Lindh, Roland"

Now showing items 1-6 of 6

  • 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 ...
  • Modern quantum chemistry with [Open]Molcas 
    Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; de Vico, Luca; Delcey, Michael; Galván, Ignacio Fdez.; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per-Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas Bondo; Pedraza-Gonzalez, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This ...
  • 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, ...
  • Symmetry of three-center, four-electron bonds 
    Holta, Ann Christin Reiersølmoen; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar; Fiksdahl, Anne; Lindh, Roland; Erdélyi, Máté (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    Three-center, four-electron bonds provide unusually strong interactions; however, their nature remains ununderstood. Investigations of the strength, symmetry and the covalent versus electrostatic character of three-center ...
  • 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 ...
  • 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. ...