DOI: 10.1063/1.3656734. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

10.1063/1.3656734

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.

Authors 4

John S. Sears (first)
Thomas Koerzdoerfer (additional)
Cai-Rong Zhang (additional)
Jean-Luc Brédas (additional)

References 34 Referenced 122

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See supplementary material at http://dx.doi.org/10.1063/1.3656734 for the complete results. (10.1063/1.3656734)
{'key': '2023062522423006700_c34'}

Dates

Type	When
Created	13 years, 10 months ago (Oct. 21, 2011, 10:32 a.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 6:42 p.m.)
Indexed	1 month ago (July 30, 2025, 6:58 a.m.)
Issued	13 years, 10 months ago (Oct. 21, 2011)
Published	13 years, 10 months ago (Oct. 21, 2011)
Published Online	13 years, 10 months ago (Oct. 21, 2011)
Published Print	13 years, 10 months ago (Oct. 21, 2011)

Funders 1

Air Force Office of Scientific Research 10.13039/100000181
Region: Americas
gov (National government)
Labels4
1. AF Office of Scientific Research
2. US Air Force Office of Scientific Research
3. United States Air Force Office of Scientific Research
4. AFOSR
Awards1
1. CHE-0946869

BibTeX

@article{Sears_2011, title={Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals}, volume={135}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3656734}, DOI={10.1063/1.3656734}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sears, John S. and Koerzdoerfer, Thomas and Zhang, Cai-Rong and Brédas, Jean-Luc}, year={2011}, month=oct }

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