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During the last two decades density functional based linear responseapproaches have become the de facto standard for the calculation of opticalproperties of small and medium-sized molecules. At the heart of these methodsis the solution of an eigenvalue equation in the space of single-orbitaltransitions, whose quickly increasing number makes such calculations costly ifnot infeasible for larger molecules. This is especially true for time-dependentdensity functional tight binding (TD-DFTB), where the evaluation of the matrixelements is inexpensive. For the relatively large systems that can be studiedthe solution of the eigenvalue equation therefore determines the cost of thecalculation. We propose to do an oscillator strength based truncation of thesingle-orbital transition space to reduce the computational effort of TD-DFTBbased absorption spectra calculations. We show that even a sizeable truncationdoes not destroy the principal features of the absorption spectrum, whilenaturally avoiding the unnecessary calculation of excitations with smalloscillator strengths. We argue that the reduced computational cost ofintensity-selected TD-DFTB together with its ease of use compared to othermethods lowers the barrier of performing optical properties calculations oflarge molecules, and can serve to make such calculations possible in a widerarray of applications.

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB