Application of Time-Dependent Density Functional Theory and Optical Spectroscopy toward the Rational Design of Novel 3,4,5-Triaryl-1-R-1,2-diphospholes

2013 ◽  
Vol 117 (31) ◽  
pp. 6827-6834 ◽  
Author(s):  
Elena E. Zvereva ◽  
Stefan Grimme ◽  
Sergey A. Katsyuba ◽  
Timur I. Burganov ◽  
Almaz A. Zagidullin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Spectroscopy ◽  
Density Functional ◽  
Rational Design ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules

2021 ◽  
Author(s):  
James Langford ◽  
Xi Xu ◽  
Yang Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Charge Carriers ◽  
Time Dependent ◽  
Classical Electrodynamics ◽  
Computationally Efficient ◽  
Functional Theory ◽  
Solar Energy Harvesting ◽  
Dependent Density

Plasmons, which are collective and coherent oscillations of charge carriers driven by an external field, play an important role in applications such as solar energy harvesting, sensing, and catalysis. Plasmons can be found in bulk and nanomaterials, and in recent years, plasmons have also been identified in molecules and these molecules have been utilized to build plasmonic devices. As molecular plasmons can no longer be described by classical electrodynamics, a description using quantum mechanics is necessary. Many methods have been developed to identify and quantify molecular plasmons based on the properties of plasmonic excitations. However, there is not currently a method that is widely accepted, connects to collectivity and coherence, and is computationally practical. Here we develop a metric to accurately and efficiently identify and quantify plasmons in molecules. A number, which we call plasmon character index (PCI), can be calculated for each electronic excited state and describes the plasmonicity of the excitation. PCI is developed from the collective and coherent excitation picture in orbitals and shows excellent agreement with the predictions from scaled time-dependent density functional theory but is vastly more computationally efficient. Therefore, PCI can be a useful tool in identifying and quantifying plasmons and will inform the rational design of plasmonic molecules and small nanomaterials.

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

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.

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