scholarly journals Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals

2018 ◽  
Vol 122 (37) ◽  
pp. 7514-7521 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Dominik B. Jochym ◽  
Leonardo Bernasconi ◽  
Tomislav Friščić ◽  
Andrew J. Morris ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Fluorescence Emission ◽  
Time Dependent ◽  
Functional Theory ◽  
Solid State Fluorescence ◽  
Dependent Density

scholarly journals Incorporating decoherence into solid-state time-dependent density functional theory

2019 ◽  
Vol 99 (22) ◽  
Author(s):  
Isabella Floss ◽  
Christoph Lemell ◽  
Kazuhiro Yabana ◽  
Joachim Burgdörfer
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
State Time ◽  
Dependent Density

scholarly journals Preparation, crystal structures, properties, and time-dependent density functional theory of two cobalt complexes with 3-hydroxy-2-methyl-quinoline-4-carboxylate

2020 ◽  
pp. 174751982094836
Author(s):  
Xiu-Guang Yi ◽  
Fei-Ping Lai ◽  
Yun-Yi Yan ◽  
Cong Zhang ◽  
Wen-Ping Li
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Blue Emission ◽  
Cobalt Complexes ◽  
Time Dependent ◽  
Dimensional Structure ◽  
Functional Theory ◽  
Dependent Density

One organic compound [HMCA]2 (1) and two novel cobalt complexes [Co(MCA)(bipy)(H2O)]·(H2O) (2), [Co2(MCA)2(Phen)3]·3(H2O) (3) are synthesized by a solvothermal approach and are structurally determined by single-crystal X-ray diffraction. Compound 1 exhibits a two-dimensional structure by hydrogen bond and π. . .π stacking interaction. The complexes exhibit a three-dimensional and one-dimensional metal-organic framework. Solid-state photoluminescence spectrums reveal that they show blue emission bands at 449 nm, and theoretical calculation results of time-dependent density functional theory show that all belong to ligand-to-ligand charge transfer. Solid-state diffuse reflectance spectrums reveal the presence of a narrow optical band gap of 1.72 and 1.60 eV in the complexes 2 and 3, respectively.

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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