Document Details

Document Type : Article In Journal 
Document Title :
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
 
Subject : Chemistry 
Document Language : English 
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. 
ISSN : 0021-9606 
Journal Name : Journal of Chemical Physics 
Volume : 135 
Issue Number : 15 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Saturday, April 14, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
J S SearsSears, J SResearcherDoctorate 
T KoerzdoerferKoerzdoerfer, T ResearcherDoctorate 
CaiRong ZhangZhang, CaiRong ResearcherDoctorate 
Jean Luc BrédasBrédas, Jean LucResearcherDoctoratejean-luc.bredas@chemistry.gatech.edu

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