Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

2020 ◽  
Vol 152 (24) ◽  
pp. 244111
Author(s):  
Takeshi Yoshikawa ◽  
Toshiki Doi ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Electron Correlation ◽  
Finite Temperature ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Functional Theory ◽  
Static Electron ◽  
Dependent Density

scholarly journals Спектр поглощения гибридной молекулы С-=SUB=-73-=/SUB=-Н-=SUB=-90-=/SUB=-, содержащей дефект Стоуна-Уэльса

2021 ◽  
Vol 47 (24) ◽  
pp. 34
Author(s):  
М.С. Чекулаев ◽  
С.Г. Ястребов
Keyword(s):  
Density Functional Theory ◽  
Interstellar Medium ◽  
Density Functional ◽  
Spectral Characteristics ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Calculated Spectrum ◽  
Theory Method ◽  
Functional Theory ◽  
Dependent Density

The spectral characteristics of hybtid cluster C73H90 were calculated using the time-dependent Density Functional Theory method. The calculated spectrum demonstrates two maxima: at 5.7 and 3.8 eV, which are close to those in interstellar medium and laboretory experiments/

Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil

2015 ◽  
Vol 17 (8) ◽  
pp. 5861-5871 ◽  
Author(s):  
Attila Bende ◽  
Valer Toşa
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Functional Theory ◽  
Theory Application ◽  
Molecule Interaction ◽  
Dependent Density

The fully propagated real time-dependent density functional theory method has been applied to study the laser–molecule interaction in 5- and 6-benzyluracil (5BU and 6BU).

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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