Blar i forfatter Artikler, rapporter og annet (kjemi) "Bjørgve, Magnar"

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    • Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework 

      Gerez Sazo, Gabriel Adolfo; Remigio Eikås, Roberto Di; Jensen, Stig Rune; Bjørgve, Magnar; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-03-18)
      We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed ...

    • Full Breit Hamiltonian in the Multiwavelets Framework 

      Tantardini, Christian; Remigio, Roberto Di; Bjørgve, Magnar; Jensen, Stig Rune; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2024-01-01)
      New techniques in core–electron spectroscopy are necessary to resolve the structures of oxides of f-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical methods must be developed to calculate core spectroscopic properties in such materials. In this contribution, we present an important development in this ...