scholarly journals Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Alexey Tal ◽  
Peitao Liu ◽  
Georg Kresse ◽  
Alfredo Pasquarello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Hybrid Functionals ◽  
Dependent Density

scholarly journals Optical spectra of 2D monolayers from time-dependent density functional theory

2020 ◽  
Vol 224 ◽  
pp. 467-482
Author(s):  
S. Di Sabatino ◽  
J. A. Berger ◽  
P. Romaniello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectrum ◽  
Optical Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Our recently developed pure Kohn–Sham approach for the calculation of optical spectra is applied to the challenging case of 2D monolayers. Our protocol yields a qualitatively good optical spectrum for h-BN, whereas improvements are needed for MoS2.

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>

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