Premium
Cover Image, Volume 35, Issue 1
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23497
Subject(s) - time dependent density functional theory , density functional theory , cover (algebra) , quinoline , quasiparticle , perturbation theory (quantum mechanics) , computer science , physics , chemistry , theoretical physics , computational chemistry , quantum mechanics , mechanical engineering , superconductivity , organic chemistry , engineering
A comprehensive study on the structural and optical properties of a guanidine–quinoline copper(I) bis(chelate) complex is reported by Sonja Herres‐Pawlis et al. on page 1 . This complex displays interesting metal–ligand charge‐transfer behavior. In order to probe the applicability of timedependent density functional theory (TDDFT) to charge‐transfer excitations in these complexes, many‐body perturbation theory calculations are performed for a small model system. The TDDFT optical response agrees at least qualitatively with the spectrum obtained from the Bethe–Salpeter equation based on quasiparticle energies within the GW approximation. However, the TDDFT results strongly depend on the exchange and correlation functional, and need careful benchmarking.