Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Yang, Juejie and Pei, Zheng and Calderon Leon, Erick and Wickizer, Carly and Weng, Binbin and Mao, Yuezhi and Ou, Qi and Shao, Yihan (2022) Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. Journal of Chemical Physics, 156 (12). Art. No. 124104. ISSN 0021-9606. doi:10.1063/5.0082386. https://resolver.caltech.edu/CaltechAUTHORS:20211213-518485000

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Abstract

Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757–2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cQED-TDDFT models. Such gradient evaluation is also applicable to a complex of explicitly specified photochromes or, with proper scaling, a set of parallel-oriented, identical-geometry, and non-interacting molecules in the microcavity.

Item Type:

Article

Related URLs:

URL	URL Type	Description
https://doi.org/10.1063/5.0082386	DOI	Article
https://doi.org/10.26434/chemrxiv-2021-lf5m2	DOI	Discussion Paper

ORCID:

Author	ORCID
Weng, Binbin	0000-0002-5706-5345
Mao, Yuezhi	0000-0001-5362-4333
Shao, Yihan	0000-0001-9337-341X

Additional Information:

© 2022 Author(s). Published under an exclusive license by AIP Publishing. Submitted: 15 December 2021; Accepted: 7 March 2022; Published Online: 22 March 2022. We thank Professor Garnet Chan and Dr. Xing Zhang for insightful discussions and Mr. Shanhao Deng for preparing the geometries of anthracene molecules from the crystal structure. We also thank the reviewers for their invaluable comments. Y.S. is supported by the National Institutes of Health (Grant No. R01GM135392), the National Science Foundation (Grant No. CHE-2102071), and the Office of the Vice President of Research and the College of Art and Sciences at the University of Oklahoma (OU). Q.O. acknowledges financial support from the National Natural Science Foundation of China (Grant No. 22003030). All calculations were performed using the computational resources at the OU Supercomputing Center for Education and Research (OSCER).

Funders:

Funding Agency	Grant Number
NIH	R01GM135392
NSF	CHE-2102071
University of Oklahoma	UNSPECIFIED
National Natural Science Foundation of China	22003030

Issue or Number:

DOI:

10.1063/5.0082386

Record Number:

CaltechAUTHORS:20211213-518485000

Persistent URL:

https://resolver.caltech.edu/CaltechAUTHORS:20211213-518485000

Official Citation:

Junjie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, and Yihan Shao , "Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient", J. Chem. Phys. 156, 124104 (2022) https://doi.org/10.1063/5.0082386

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No commercial reproduction, distribution, display or performance rights in this work are provided.

ID Code:

112371

Collection:

CaltechAUTHORS

Deposited By:

George Porter

Deposited On:

13 Dec 2021 22:45

Last Modified:

22 Mar 2022 19:53

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