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Mini-workshop on "Mathematical and numerical challenges in quantum chemistry"
Organizers: Claude Le Bris (Paris, France) & Christian Lubich (Tuebingen, Germany)


Simen Kvaal (Oslo, Norway): "Ab initio non-relativistic quantum dynamics using coupled-cluster methods"
Monday 24 June 2013, 14:30 - 15:10
Amphi Darboux


The multiconfiguration time-dependent Hartree family of methods (MCTDH) currently constitute the most powerful ab initio methods for non-relativistic quantum dynamics. However, while offering excellent numerical results with relatively few degrees of freedom, it scales exponentially with the number of particles N in the system, which makes large-N calculations very expensive. In this talk, we discuss a generalization of MCTDH for identical particles based on the coupled-cluster (CC) formalism of quantum chemistry. It represents a hierarchy of size-extensive, polynomially scaling approximations of MCTDH for identical particles. It is derived in a top-down fashion using a variational principle.