Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)-Reference-Cited by-同舟云学术

Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)

Published:2020-04-10 Issue:5 Volume:16 Page:3028-3040
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lang Jakub¹²,Antalík Andrej¹³^ORCID,Veis Libor¹^ORCID,Brandejs Jan¹³,Brabec Jiří¹^ORCID,Legeza Örs⁴,Pittner Jiří¹

Affiliation:

1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic

2. Faculty of Sciences, Charles University, Albertov 6, 128 00 Prague 2, Czech Republic

3. Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague 2, Czech Republic

4. Strongly Correlated Systems “Lendület” Research group, Wigner Research Centre for Physics, H-1525 Budapest, Hungary

Funder

Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy

Grantov? Agentura Cesk? Republiky

Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

Alexander von Humboldt-Stiftung

Pacific Northwest National Laboratory

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00065

Reference150 articles.

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2. Gauss, J. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Scheiner, P. R., Eds. Wiley: Chichester, U.K., 1998; pp 615–636.

3. A fifth-order perturbation comparison of electron correlation theories

4. Coupled-cluster theory in quantum chemistry

5. Tew, D. P.; Hättig, C.; Bachorz, R. A.; Klopper, W. In Recent Progress in Coupled Cluster Methods; Čársky, P., Paldus, J., Pittner, J., Eds. Springer Science: New York, 2010; p 535.

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