Published March 28, 2022
| Submitted + Published + Supplemental Material
Journal Article
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Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
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.
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).Attached Files
Published - 124104_1_online.pdf
Supplemental Material - tda-jc-grad-si-v3.pdf
Files
124104_1_online.pdf
Additional details
- Alternative title
- Analytic energy gradient
- Eprint ID
- 112371
- Resolver ID
- CaltechAUTHORS:20211213-518485000
- R01GM135392
- NIH
- CHE-2102071
- NSF
- University of Oklahoma
- 22003030
- National Natural Science Foundation of China
- Created
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2021-12-13Created from EPrint's datestamp field
- Updated
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2023-10-05Created from EPrint's last_modified field