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Coupled-cluster and equation-of-motion approaches to electron correlation

Friday, September 26, 2008 - 3:00pm - 3:30pm
EE/CS 3-180
Anna Krylov (University of Southern California)
Coupled-cluster (CC) and equation-of-motion coupled-cluster (EOM-CC)
methods are the most reliable and versatile tools of electronic structure
theory. The exponential CC ansatz ensures size-extensivity. By increasing
the excitation level, systematic approximations approaching the exact
many-body solution are possible. EOM extends the CC methodology
(applicable to the wave functions dominated by a single Slater
determinant) to the open-shell and electronically excited species
with multi-configurational wave-functions. The lecture will present an
overview of CC and EOM-CC methods and highlight their important formal
properties.

Suggested reading:

1. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular electronic structure
theory; Wiley & Sons, 2000.

2. A. I. Krylov, Equation-of-motion coupled-cluster methods for open-shell
and electronically excited species: The hitchhiker's guide to Fock space
Ann. Rev. Phys. Chem. v. 59, 433 (2008).

3. D. Mukherjee and S. Pal, Use of cluster expansion methods in the
open-shell correlation problem, Adv. Quantum Chem. v. 20, 291 (1989).

4. R.J. Bartlett and J.F. Stanton, Applications of post-Hartree-Fock
methods: A tutorial, Rev. Comp. Chem. v. 5, 65 (1994).
MSC Code: 
91C20
Keywords: