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We report a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) with hybrid density functionals that can accurately reproduce excitation energies and absorption spectra from TDDFT while reducing cost by about 2 orders of magnitude. Our method, dubbed TDDFT-ris, employs the resolution-of-the-identity technique with just one s-type auxiliary basis function per atom for the linear response operator, where the Gaussian exponents are parametrized across the periodic table using tabulated atomic radii with a single global scaling factor. By tuning on a small test set, we determine a single functional-independent scale factor that balances errors in excitation energies and absorption spectra. Benchmarked on organic molecules and compared to standard TDDFT, TDDFT-ris has an average energy error of only 0.06 eV and yields absorption spectra in close agreement with TDDFT. Thus …
Publication date: 
1 Feb 2023

Zehao Zhou, Fabio Della Sala, Shane M. Parker

Biblio References: 
J. Phys. Chem. Lett.