Department of Chemistry
Houston, TX 77005
Phone: (832) 491-3661
B.S. Chemistry, Instituto Tecnologico y de Estudios Superiores de Monterrey
Ph.D., Rice University
Alejandro is currently a postdoctoral researcher at Lawrence Berkeley National Laboratory, performing fundamental quantum chemical modeling of CO2 reduction via heterogeneous catalysts.
CCDM Project Description
Describing static and dynamic correlation simultaneously is a major challenge in quantum chemistry. Recently, pair coupled cluster doubles (pCCD) has been studied as a method capable of accounting for static correlation with low polynomial computational cost. We study combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in the fusion of multireference wavefunctions with DFT.
- A. J. Garza, I. W. Bulik, T. M. Henderson and G. E. Scuseria, J.Chem. Phys. 142, 044109 (2015)
- A. J. Garza, N. A. Wazzan, A. M. Asiri, and G. E. Scuseria, J. Phys. Chem. A 118, 11787-11796 (2014)
- A. J. Garza, O. I. Osman, A. M. Asiri, and G. E. Scuseria, J. Phys. Chem. B 119, 1202-1212 (2015)
- A. J. Garza, C. A. Jiménez-Hoyos, and G. E. Scuseria, J. Chem. Phys. 140, 244102 (2014)
- A. J. Garza, C. A. Jiménez-Hoyos and G. E. Scuseria, J. Chem. Phys. 118, 134102 (2013)
- A. J. Garza and G. E. Scuseria, J. Chem. Phys. 137, 054110 (2012)