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Combining multireference methods with the density matrix renormalization group

ORAL

Abstract

Standard multireference methods are limited by the size of the active orbital space.
Here, we present a combination of multireference configuration interaction (MR-CI) methods
with the density matrix renormalization group (DMRG). Therein, the MR-CI wavefunction is directly
approximated via the DMRG. This (1) allows for using much larger active spaces,
(2) alleviates the need for computing costly many-body density matrices,
and (3) does not require internal contraction, which decreases the variational flexibility.
Extensions of this approach to more accurate MR averaged quadratic coupled cluster,
MR linearized coupled cluster, and selected CI are straightforward.
Among others, we apply this method to the challenging chromium dimer.

Presenters

  • Henrik Larsson

    Caltech

Authors

  • Henrik Larsson

    Caltech

  • Huanchen Zhai

    Caltech

  • Garnet Chan

    Caltech, California Institute of Technology