Qi Ou

TL;DR: It is shown that if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence, which is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function.

TL;DR: Organic light-emitting transistors based on LD-1 are for the first time demonstrated with obvious electroluminescent emission and gate tunable features, which opens the door for a new class of organic semiconductor laser molecules, and is critical for deep-blue optical and laser applications.

TL;DR: Recent developments in electronic structure theory as directly applicable for modeling photoexcited systems are reviewed, including advances in localized diabatization, which is one approach for generating adiabatic-to-diabatic (ATD) transformations.

TL;DR: In this paper, the photophysics of benzaldehyde are analyzed through the lens of TD-DFT adiabatic excited states and Boys or Edmiston-Ruedenberg localized diabatic states.

TL;DR: Working within the Tamm-Dancoff approximation, the derivative couplings between time-dependent density-functional theory excited states are calculated by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction.