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New publication by Christiansen group is editor’s pick in Journal of Chemical Physics

Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level

24.10.2019 | Marianne Sommer

In this paper, it is for the first time shown by PhD students Mads Bøttger Hansen and Niels Kristian Madsen together with supervisor Ove Christiansen and previous PhD student from the group, Alberto Zoccante, how coupled cluster theory, a theory that has so far been used for describing electronic wave functions of molecules, can be used to describe the time-dependent motions of the atomic nuclei, and it is illustrated in a mathematical and numerical analysis how this theory seems to have significant advantages to previously existing simpler theories.

Link to the publication

Institut for Kemi, Offentligheden / Pressen, Medarbejdere