scholarly journals Benchmark of Simplified Time‐Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids

2019 ◽  
Vol 3 (1) ◽  
pp. 1900192
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Investigating the optical properties of BOIMPY dyes using ab initio tools

2017 ◽  
Vol 19 (16) ◽  
pp. 10554-10561 ◽  
Author(s):  
Boris Le Guennic ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
Adèle D. Laurent ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Td Dft ◽  
Large Panel ◽  
Dependent Density

Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

Spectral properties of bipyridyl ligands by time-dependent density functional theory

2006 ◽  
Vol 417 (4-6) ◽  
pp. 445-451 ◽  
Author(s):  
Frédéric Labat ◽  
Philippe P. Lainé ◽  
Ilaria Ciofini ◽  
Carlo Adamo
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Electronic Structures and Spectral Properties of the Optoelectronic Material Rhenium (I) Tricarbonyl Complexes Containing Spiro[Dipyridine-Fluorene]-Type Ligands

2012 ◽  
Vol 602-604 ◽  
pp. 866-869
Author(s):  
Hong Ying Xia ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Absorption Band ◽  
Electronic Structures ◽  
Spectral Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Pyridine Ligands ◽  
Dependent Density

A rhenium (I) complex containing the new spriodipyridine-type ligand, spiro[cyclopenta[1,2-b:5,4-b']dipyridine-5,9'-fluorene], was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The HOMO is  character, while the LUMO is π* orbitals of the pyridine ligands. The lowest lying absorption band of the complexes has the HOMO-2 → LUMO transition configurations resulting in the MLCT/LLCT characters

Spectral Properties of the Optoelectronic Material Rhenium (I) Tricarbonyl Complexes with Bipyridine Ligand Containing Triphenylamine Moiety

2012 ◽  
Vol 625 ◽  
pp. 185-188
Author(s):  
Hong Ying Xia ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Triplet Excited State ◽  
Functional Theory ◽  
Ligand Charge Transfer ◽  
Photophysical Behavior ◽  
Bipyridine Ligand ◽  
Dependent Density

The photophysical behavior of rhenium (I) complex having a bipyridine ligand with triphenylamidine moiety is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The complex shows the maximum absorption band at 417.1 nm, with ligand-to-ligand charge transfer (LLCT) character. The lowest lying triplet excited state was localized on3LLCT/ILCT state

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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