An introduction to coupled-cluster theory, and recent developments in quantum embedding

MPSD Seminar

  • Datum: 22.11.2018
  • Uhrzeit: 13:00 - 14:30
  • Vortragende(r): Fred Manby
  • Centre for Computational Chemistry, University of Bristol, UK
  • Ort: CFEL (Bldg. 99)
  • Raum: Seminar Room IV, O1.111
  • Gastgeber: Angel Rubio
An introduction to coupled-cluster theory, and recent developments in quantum embedding
Coupled-cluster theory has become a key tool in quantum chemistry, providing gold-standard accuracy for ground- and excited-state energetics, and other properties.

In this talk I will give a pedagogical introduction to how coupled-cluster theory works, from the perspectives of both the coupled-cluster wavefunction and the underlying diagrammatic many-body theory. One challenge for the application of coupled-cluster theory in chemistry is its computational expense. I will describe efforts in our group and elsewhere to use multiscale embedding theories to capture the benefits of coupled-cluster accuracy at greatly reduced computational cost; in particular I will show that combinations of coupled-cluster and density functional theory provide an attractive framework for accurate modelling of chemical reactivity.

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