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Updated: Feb 1, 2026

Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons
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Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation

Zhichen Pu1, Xiaojie Wu1, Yuanheng Wang1

  • 1Bytedance Seed, Beijing 100098, China.

Journal of Chemical Theory and Computation
|January 30, 2026
PubMed
Summary

This study introduces an efficient method for calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT-ris), achieving a 2-3x speedup. The TDDFT-ris approach offers reliable approximations for molecular calculations, with minor errors in specific cases.

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