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A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory

Rishi, Varun and Perera, Ajith and Bartlett, Rodney J. (2020) A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200901-122036933

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Abstract

We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)]. We bring together various methodological aspects of these diverse treatment of ground and excited states and present a unified outlook. We present numerical results showing the equivalence that was previously proved on theoretical grounds. We then introduce new approximations in EOM-CC (and RPA) family of methods, assess their numerical performance and explore a way to reap the benefits of such a connection to improve on excitation energies. Our results suggest that addition of perturbative corrections to account for double excitations and missing exchange effects could result in significantly improved estimates.


Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription
http://arxiv.org/abs/2008.00336arXivDiscussion Paper
Additional Information:VR thanks Prof. Ed Valeev, his postdoctoral advisor at Virginia Tech, for encouragement to pursue the project and support through U.S. National Science Foundation grants (Award Nos. 1550456 and 1800348).
Funders:
Funding AgencyGrant Number
NSFOAC-1550456
NSFCHE-1800348
Record Number:CaltechAUTHORS:20200901-122036933
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200901-122036933
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:105203
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:08 Sep 2020 20:01
Last Modified:08 Sep 2020 20:01

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