Time-resolved Dyson equations in the context of time-dependent density-functional theory: Extension to solid systems

2008 ◽  
Vol 78 (15) ◽  
Author(s):  
A. Vernes ◽  
P. Weinberger ◽  
L. Szunyogh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density ◽  
Theory Extension

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

scholarly journals Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

2014 ◽  
Vol 16 (28) ◽  
pp. 14504-14513 ◽  
Author(s):  
Johanna I. Fuks ◽  
Neepa T. Maitra
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Simple Model ◽  
Linear Response ◽  
Density Functional ◽  
Response Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

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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