Evidence map›Paper›PMID 34391367›Full record

ArticleThe Journal of chemical physics2021

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.

Junjie Yang, Qi Ou, Zheng Pei, Hua Wang, Binbin Weng, Zhigang Shuai, Kieran Mullen, Yihan Shao

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in The Journal of chemical physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.

0numbers the graph read from it
0cells of the map it votes in
21citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

21 citing papers in PubMed.

  1. Article
  2. Article
  3. Review
  4. Review
  5. Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025
    Review
  6. Article
  7. Article
  8. Article
  9. Article
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  11. Article
  12. Article
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  15. Journal of chemical theory and computation · 2024
    Article
  16. Review
  17. Review
  18. Investigating Molecular Exciton Polaritons UsingThe journal of physical chemistry letters · 2023
    Article
  19. Article
  20. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Junjie YangDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID 0000000267266538
Qi OuMOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China.ORCID 0000000264007522
Zheng PeiState Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Hua WangHomer L. Dodge Department of Physics and Astronomy, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID 0000000194364013
Binbin WengMicrofabrication Research and Education Center and School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID 0000000257065345
Zhigang ShuaiMOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China.ORCID 0000000338672331
Kieran MullenHomer L. Dodge Department of Physics and Astronomy, University of Oklahoma, Norman, Oklahoma 73019, USA.
Yihan ShaoDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID 000000019337341X

Funding

Multiscale Modeling of Enzymatic Reactions and Firefly BioluminescenceR01GM135392 · NIGMS · UNIVERSITY OF OKLAHOMA · PI SHAO, YIHAN · 2019 to 2022
$1.0M
NIGMS NIH HHS R01 GM135392
6 · The paper itself

Abstract

Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and co-workers [Flick et al., ACS Photonics 6, 2757-2778 (2019)], we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions to QED-TDDFT electron-photon eigenstates. This leads to a Hermitian QED-TDDFT coupling matrix that is expected to facilitate the future development of analytic derivatives. Through a Gaussian atomic basis implementation of the QED-TDDFT method, we examined the effect of dipole self-energy, rotating-wave approximation, and the Tamm-Dancoff approximation on the QED-TDDFT eigenstates of model compounds (ethene, formaldehyde, and benzaldehyde) in an optical cavity. We highlight, in the strong coupling regime, the role of higher-energy and off-resonance excited states with large transition dipole moments in the direction of the photonic field, which are automatically accounted for in our QED-TDDFT calculations and might substantially affect the energies and compositions of polaritons associated with lower-energy electronic states.

Identifiers

PMID34391367
PMCPMC8360676

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.