Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416984 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
It is well known that standard time-dependent density functional theory (TD-DFT) affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well-known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order response terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. By using the higher order response terms, we finally derive a correction that can be added as a perturbation to charge transfer excitation energies calculated by standard TD-DFT.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, Jochen Autschbach, Fan Wang,