Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens

2020 ◽  
Vol 22 (32) ◽  
pp. 18035-18039 ◽  
Author(s):  
Junyi Gong ◽  
Jacky W. Y. Lam ◽  
Ben Zhong Tang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parameter Tuning ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Fast Calculation ◽  
Hybrid Functionals ◽  
Energy Simulations ◽  
Dependent Density

We did an investigation of 16 popular hybrid functionals in excitation energy simulations by time-dependent density functional theory over a benchmark based on the experimental results of aggregation-induced emission luminogens built using a consistent methodology.

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2005 ◽  
Vol 04 (01) ◽  
pp. 265-280 ◽  
Author(s):  
SUSUMU YANAGISAWA ◽  
TAKAO TSUNEDA ◽  
KIMIHIKO HIRAO
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Response Matrix ◽  
Excitation Energies ◽  
Functional Theory ◽  
Electron Transitions ◽  
Dependent Density

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

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