A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study

2016 ◽  
Vol 116 (21) ◽  
pp. 1603-1611 ◽  
Author(s):  
Oscar Baseggio ◽  
Martina De Vetta ◽  
Giovanna Fronzoni ◽  
Mauro Stener ◽  
Alessandro Fortunelli
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Time Dependent ◽  
Dependent Density ◽  
New Time

4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study

2019 ◽  
Vol 21 (7) ◽  
pp. 3626-3636 ◽  
Author(s):  
Maxime Martinez ◽  
François Coppens ◽  
Manuel Barranco ◽  
Nadine Halberstadt ◽  
Martí Pi
Keyword(s):  
Superfluid Helium ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Potassium Atom ◽  
Functional Method ◽  
Time Dependent ◽  
Spin Orbit ◽  
Helium Nanodroplets

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.

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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