Year: 2013
Type: article
Abstract: Time-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules.In this contribution, we review TD-DFT benchmarks that have been performed during the last decade.The aim is often to pinpoint the most accurate or adequate exchangecorrelation functional(s).We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy.In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies.More specific benchmarks (oscillator strengths, excited-state geometries, dipole moments, vibronic shapes, etc.) are summarized as well.
DOI: 10.1002/qua.24438
Authors: Adèle D. Laurent, Denis Jacquemin
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2026498919