Computationally inspired design of organic electronic materials requires robust models of not only the ground and excited electronic states but also of transitions between these states. In this work, we introduce a strategy for obtaining electronic transition dipole moments for the lowest-lying singlet–singlet transition in organic chromophores from time-independent excited-state density-functional tight-binding (ΔDFTB) calculations. Through small-molecule benchmarks and applications to larger chromophores, we explore the accuracy, potential, and limitations of this semiempirical strategy. While more accurate methods are recommended for small systems, we find some evidence for the method’s potential in high-throughput molecular screening applications and in the analysis of molecular dynamics simulations.
Electronic transition dipole moments from time-independent excited-state density-functional tight-binding
Note: This paper is part of the JCP Special Topic on Modern Semiempirical Electronic Structure Methods.
Megan Y. Deshaye, Alex T. Wrede, Tim Kowalczyk; Electronic transition dipole moments from time-independent excited-state density-functional tight-binding. J. Chem. Phys. 7 April 2023; 158 (13): 134104. https://doi.org/10.1063/5.0139023
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