Related Experiment Video
Updated: Mar 30, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state
Stefanie A Mewes1, Felix Plasser1, Andreas Dreuw1
1Interdisciplinary Center for Scientific Computing, Ruprecht-Karls-University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
Abstract:
Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ(∗), Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.
More Related Videos
08:12Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
Published on: February 16, 2024
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
The Quantum-Mechanical Model of an Atom
Debye–Huckel–Onsager Conductance Equation
The Debye–Hückel Theory of Electrolyte Solutions
The de Broglie Wavelength
The Uncertainty Principle
Valence Bond Theory