scholarly journals Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

2007 ◽  
Vol 127 (1) ◽  
pp. 014107 ◽  
Author(s):  
Miguel A. L. Marques ◽  
Alberto Castro ◽  
Giuliano Malloci ◽  
Giacomo Mulas ◽  
Silvana Botti
Keyword(s):  
Density Functional Theory ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Time Dependent ◽  
Dispersion Coefficients ◽  
Functional Theory ◽  
Efficient Calculation ◽  
Polycyclic Aromatic ◽  
Real Time Application ◽  
Dependent Density

scholarly journals Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

2013 ◽  
Vol 138 (19) ◽  
pp. 194106 ◽  
Author(s):  
Julien Toulouse ◽  
Elisa Rebolini ◽  
Tim Gould ◽  
John F. Dobson ◽  
Prasenjit Seal ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Dispersion Coefficients ◽  
Functional Theory ◽  
Dependent Density

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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