Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session C31: DFT, Embedding, and, Beyond (ES1)
2:30 PM–4:54 PM,
Monday, March 4, 2019
BCEC
Room: 203
Sponsoring
Unit:
DCP
Chair: Timothy Berkelbach, University of Chicago
Abstract: C31.00001 : Projection-based quantum embedding for periodic systems*
2:30 PM–3:06 PM
Presenter:
Jason Goodpaster
(University of Minnesota)
Author:
Jason Goodpaster
(University of Minnesota)
With Huzinaga projection-based embedding, we have shown that the exact KS-DFT calculations and accurate WF-in-DFT energies can be reproduced if both systems are described using the basis set of the full system. However, we find that improved accuracy and efficiency can be obtained for WF-in-DFT if the subsystems are only described in basis functions associated with that subsystem. This allows for periodic embedding where the smaller active site is described using non-periodic basis functions, and the large environment is treated using periodic basis functions. We have found this approach to be highly accurate and significantly cheaper due to the use of a much reduced basis set for the WF region, and it is broadly applicable to a large number of chemical systems. With this method, we will be able to accurately describe chemistry at interfaces.
*This research was carried out within the Nanoporous Materials Genome Center, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Award DE-FG02-17ER16362.
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