Assessment of the ΔSCF-DFT approach for electronic excitations in organic dyes
Name
VanVoorhis-Assessment of the Delta.pdf
Size
555.26 KB
Format
Adobe PDF
Checksum (MD5)
78d10511319891d36faf3d1bb938d1bc
Author(s)
Kowalczyk, Timothy Daniel
Yost, Shane Robert
Van Voorhis, Troy
Date Issued
February 2011
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Kowalczyk, Tim, Shane R. Yost, and Troy Van Voorhis. “Assessment of the ΔSCF Density Functional Theory Approach for Electronic Excitations in Organic Dyes.” The Journal of Chemical Physics 134.5 (2011): 054128. Web.
Version
Author's final manuscript
Abstract
This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike 3.0
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1063/1.3530801
