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Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting.

Pierpaolo D'Antoni¹, Daniele Toffoli¹, Mauro Stener^1,2

¹Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via Giorgieri 1, 34127 Trieste, Italy.

The Journal of Physical Chemistry. A

|September 26, 2025

Summary

This summary is machine-generated.

This study introduces an efficient computational method using Resolution of the Identity (RI) for Range-Separated (RS) functionals in time-dependent density functional theory (TDDFT). The enhanced technique accurately predicts photoabsorption spectra, even for large molecular systems.

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Area of Science:

Computational Chemistry
Theoretical Chemistry
Quantum Chemistry

Background:

Time-dependent density functional theory (TDDFT) is crucial for simulating molecular electronic excited states.
Range-separated (RS) exchange-correlation (xc-) functionals offer improved accuracy but can be computationally expensive.
Efficient methods are needed to apply advanced functionals to larger systems.

Purpose of the Study:

To enhance the computational efficiency of RS-xc functionals within TDDFT.
To implement the Resolution of the Identity (RI) technique for TDDFT calculations.
To validate the accuracy and efficiency of the RI-implemented method for photoabsorption spectra prediction.

Main Methods:

Employed the Resolution of the Identity (RI) technique to approximate integrals.
Integrated RI into the polTDDFT algorithm, a complex damped polarization method.
Utilized the Hybrid Diagonal Approximation for RS-xc functionals.
Implemented within the AMS/ADF program suite.

Main Results:

Demonstrated excellent accuracy and computational efficiency compared to the Casida algorithm.
Validated on a model ethylene-tetrafluoroethylene charge-transfer system.
Successfully reproduced the experimental photoabsorption spectrum of a large donor-acceptor-acceptor triad.

Conclusions:

The RI-based TDDFT method provides a reliable and computationally efficient tool for predicting photoabsorption spectra.
The method accurately captures charge-transfer transitions.
Suitable for applications to large molecular systems up to several hundred atoms.