CaltechAUTHORS
  A Caltech Library Service

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

[img] PDF (version 2) - Submitted Version
Creative Commons Attribution Non-commercial No Derivatives.

2MB
[img] PDF - Supplemental Material
See Usage Policy.

715kB

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20211213-518485000

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:
URLURL TypeDescription
https://doi.org/10.1063/5.0082386DOIArticle
https://doi.org/10.26434/chemrxiv-2021-lf5m2DOIDiscussion Paper
ORCID:
AuthorORCID
Weng, Binbin0000-0002-5706-5345
Mao, Yuezhi0000-0001-5362-4333
Shao, Yihan0000-0001-9337-341X
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 AgencyGrant Number
NIHR01GM135392
NSFCHE-2102071
University of OklahomaUNSPECIFIED
National Natural Science Foundation of China22003030
Issue or Number:12
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
Usage Policy: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

Repository Staff Only: item control page