Browsing Kjemisk institutt by Author "Galván, Ignacio Fdez."

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  • 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 ...
  • 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 ...