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Real-Time Time-Dependent Density Functional Theory Simulations with Range-Separated Hybrid Functionals for Periodic

Yuyang Ji¹, Haotian Zhao¹, Peize Lin²

¹Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China.

Journal of Chemical Theory and Computation

|April 28, 2026

Summary

This summary is machine-generated.

Real-time time-dependent density functional theory with range-separated hybrid functionals (RT-TDDFT-RSH) accurately models ultrafast excitonic dynamics. This study benchmarks methods for Coulomb singularity and gauge choice, improving computational accuracy for periodic systems.

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Area of Science:

Computational materials science
Quantum chemistry
Ultrafast spectroscopy

Background:

Real-time time-dependent density functional theory (RT-TDDFT) is crucial for studying ultrafast phenomena.
Standard RT-TDDFT approximations struggle with excitonic effects in periodic systems.
Range-separated hybrid functionals (RSH) offer a promising solution for enhanced accuracy.

Purpose of the Study:

To benchmark methods for implementing RT-TDDFT with RSH for periodic systems.
To improve the accuracy of modeling ultrafast excitonic dynamics.
To address challenges in treating Coulomb singularities and external field incorporation.

Main Methods:

Benchmarking Coulomb singularity treatments: truncated Coulomb potential vs. auxiliary-function correction.
Assessing gauge choices for external field incorporation in numerical atomic orbital calculations.
Implementing and validating the RT-TDDFT-RSH approach for periodic systems.

Main Results:

The auxiliary-function correction method demonstrates superior convergence and numerical stability for RSH.
The hybrid gauge, incorporating position-dependent phases, provides more accurate excitonic absorption descriptions than the velocity gauge.
The developed RT-TDDFT-RSH implementation significantly enhances accuracy for ultrafast excitonic dynamics.

Conclusions:

The auxiliary-function correction and hybrid gauge are critical for accurate RT-TDDFT-RSH simulations.
This work provides a more reliable computational tool for studying excitonic phenomena in materials.
The improved methodology advances the understanding of ultrafast processes in periodic systems.