scholarly journals Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

2020 ◽  
Vol 153 (18) ◽  
pp. 184113
Author(s):  
Johannes Tölle ◽  
Lorenzo Cupellini ◽  
Benedetta Mennucci ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

TD-DFT study of the light-induced spin crossover of Fe(iii) complexes

2016 ◽  
Vol 18 (2) ◽  
pp. 1233-1244 ◽  
Author(s):  
Sergi Saureu ◽  
Coen de Graaf
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Crossover ◽  
Time Dependent ◽  
Dft Study ◽  
Ligand Field ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

Two light-induced spin-crossover Fe(iii) compounds have been studied with time-dependent density functional theory (TD-DFT) to investigate the deactivation mechanism and the role of the ligand-field states as intermediates in this process.

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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