Assessment of asymptotically corrected model potential scheme for charge-transfer-like excitations in oligoacenes

TL;DR

This study evaluates the effectiveness of an asymptotically corrected model potential scheme in predicting charge-transfer-like excitations in oligoacenes, comparing it with experimental data and other computational methods.

Contribution

It provides a systematic comparison of the asymptotically corrected model potential scheme against long-range corrected hybrid functionals for oligoacenes.

Findings

Long-range corrected hybrid functionals outperform the asymptotically corrected scheme.

The scheme's accuracy varies with the size of oligoacenes.

The asymptotically corrected scheme is less effective for charge-transfer excitations.

Abstract

We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different number of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared with the experimental data and those calculated by long-range corrected hybrid functionals and others. The long-range corrected hybrid scheme is shown to outperform the asymptotically corrected model potential scheme for charge-transfer-like excitations.