Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

2011 ◽  
Vol 134 (5) ◽  
pp. 054116 ◽  
Author(s):  
Taras Petrenko ◽  
Simone Kossmann ◽  
Frank Neese
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functionals ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

scholarly journals The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
Francisco Cervantes-Navarro ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Time Dependent ◽  
Maximum Absorption ◽  
Density Functionals ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Td Dft ◽  
Dependent Density

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

scholarly journals Analytical gradients for excitation energies from frozen-density embedding

2016 ◽  
Vol 18 (31) ◽  
pp. 20955-20975 ◽  
Author(s):  
Arseny Kovyrshin ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Excitation Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

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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