Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory

2015 ◽  
Vol 11 (9) ◽  
pp. 4226-4237 ◽  
Author(s):  
Toni M. Maier ◽  
Hilke Bahmann ◽  
Martin Kaupp
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Numerical Implementation ◽  
Functional Theory ◽  
Hybrid Functionals ◽  
Global And Local ◽  
Dependent Density

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.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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