Blar i NTNU Open på forfatter "Heilemann Myhre, Rolf"

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    • A theoretical and experimental benchmark study of core-excited states in nitrogen 

      Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik (Journal article; Peer reviewed, 2018)
      The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ...

    • Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models 

      Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik (Journal article; Peer reviewed, 2017)
      In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ...

    • Crossing conditions in coupled cluster theory 

      Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik (Journal article; Peer reviewed, 2017)
      We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are ...

    • Development and implementation of extended CC2 models 

      Heilemann Myhre, Rolf (Master thesis, 2013)
      This thesis is part of an ongoing research project into the development and implementation of multi-level coupled cluster (MLCC) theory. In MLCC, the orbital space is divided into two or more subspaces. Based on which ...

    • Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption 

      J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid; Osipov, Timur; Plekan, Oksana; Wang, Song; Koch, Henrik; Gühr, Markus (Journal article; Peer reviewed, 2017)
      Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important ...