Coupled cluster theory with applications to conical intersections and quantum electrodynamics

MPSD Seminar

  • Date: Dec 3, 2019
  • Time: 14:00 - 15:00
  • Speaker: Henrik Koch
  • Scuola Normale Superiore, Pisa, Italy and Norwegian University of Science and Technology, Trondheim, Norway
  • Location: CFEL (Bldg. 99)
  • Room: Seminar Room IV, O1.111
  • Host: Simone Latini, Angel Rubio
  • Contact: office.rubio@mpsd.mpg.de
I will review different aspects of coupled cluster theory with focus on recent developments. In particular, similarity constrained coupled cluster theory1 for conical intersections and nonadiabatic dynamics, pump-probe simulations using time-dependent coupled cluster theory2 and coupled cluster theory for strong light-matter interactions (Cavity QED chemistry).3

These developments are all carried out in the framework of a new electronic structure program eT, based on a highly efficient algorithm for the Cholesky decomposition of two-electron integrals.4


1. E. F. Kjønstad and H. Koch, J. Phys. Chem. Lett. 8, 4801 (2017)

2. A. Balbi, A. Skeidsvoll and H. Koch (to be submitted)

3. T. S. Haugland, E. Ronca, E. F. Kjønstad, A. Rubio, and H. Koch (to be submitted)

4. S. D. Folkestad, E. F. Kjønstad and H. Koch, J. Chem. Phys. 150, 194112 (2019).

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