Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution

2005 ◽  
Vol 109 (24) ◽  
pp. 12222-12226 ◽  
Author(s):  
Leonardo Bernasconi ◽  
Michiel Sprik
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectrum ◽  
Time Dependent ◽  
Ligand Field ◽  
Functional Theory ◽  
Electron Repulsion ◽  
Field Effects ◽  
Dependent Density

Excitation spectra of cubic perovskite titanates

2021 ◽  
Vol 32 ◽  
Author(s):  
Hieu Nguyen-Truong
Keyword(s):  
Density Functional Theory ◽  
Local Field ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Plasmon Mode ◽  
Time Dependent ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Field Effects ◽  
Dependent Density

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

scholarly journals Optical spectra of 2D monolayers from time-dependent density functional theory

2020 ◽  
Vol 224 ◽  
pp. 467-482
Author(s):  
S. Di Sabatino ◽  
J. A. Berger ◽  
P. Romaniello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectrum ◽  
Optical Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Our recently developed pure Kohn–Sham approach for the calculation of optical spectra is applied to the challenging case of 2D monolayers. Our protocol yields a qualitatively good optical spectrum for h-BN, whereas improvements are needed for MoS2.

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>

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density
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