Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
Year: 2003
Type: article
Abstract: Charge-transfer (CT) electronic excitation energies are known to be very poorly predicted by time-dependent density functional theory (TDDFT) using local exchange-correlation functionals. Insight into this observation is provided by a simple analysis of intermolecular CT excitations at infinite separation. It is argued that the first TDDFT CT excitation energy approximately underestimates the experimental excitation by the average of the integer discontinuities of the donor and acceptor molecules; errors are of the order of several electron volts.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1633756
Author: David J. Tozer
Institution: Durham University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2074978114