Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session R25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications IV
8:00 AM–11:00 AM,
Thursday, March 18, 2021
Sponsoring
Unit:
DCP
Chair: Benjamin Janesko, Texas Christian Univ; Giovanni Scalmani, Gaussian, Inc.
Abstract: R25.00011 : Combining multireference methods with the density matrix renormalization group*
10:48 AM–11:00 AM
On Demand
Presenter:
Henrik Larsson
(Caltech)
Authors:
Henrik Larsson
(Caltech)
Huanchen Zhai
(Caltech)
Garnet Chan
(Caltech)
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.
*This work was supported by the US NSF via grant no. CHE-1665333.
HRL acknowledges support from the German Research Foundation (DFG) via grant LA 4442/1-1.
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