scholarly journals The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

2021 ◽  
Vol 74 (1) ◽  
pp. 3 ◽  
Author(s):  
Lars Goerigk ◽  
Marcos Casanova-Paéz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Real Life ◽  
Time Dependent ◽  
Electronic Excitations ◽  
Dft Methods ◽  
Functional Theory ◽  
Main Emphasis ◽  
Td Dft

This account is written for general users of time-dependent density functional theory (TD-DFT) methods as well as chemists who are unfamiliar with the field. It includes a brief overview of conventional TD-DFT approaches and recommendations for applications to organic molecules based on our own experience. The main emphasis of this work, however, lies in providing the first in-depth review of time-dependent double-hybrid density functionals. They were first established in 2007 with very promising follow-up studies in the subsequent four years before developments or applications became scarce. The topic has regained more interest since 2017, and this account reviews those latest developments led by our group. These developments have shown unprecedented robustness for a variety of different types of electronic excitations when compared to more conventional TD-DFT methods. In particular, time-dependent double hybrids do not suffer from artificial ghost states and are able to reproduce exciton-coupled absorption spectra. Our latest methods include range separation and belong to the currently best TD-DFT methods for singlet-singlet excitations in organic molecules. While there is still room for improvement and further development in this space, we hope that this account encourages users to adjust their computational protocols to such new methods to provide more real-life testing and scenarios.

Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals

2010 ◽  
Vol 14 (07) ◽  
pp. 592-604 ◽  
Author(s):  
Do Sung Huh ◽  
Sang Joon Choe
Keyword(s):  
Density Functional Theory ◽  
Standard Deviation ◽  
Density Functional ◽  
Visible Spectrum ◽  
Mean Value ◽  
Time Dependent ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
The Mean

The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the tested DFT methods in terms of bond length, whereas the standard deviation of bond angle in LSDA/6-311+G(d,p) was the smallest. In terms of absolute value, the mean value of LSDA/6-311+G(d,p) calculation was larger than that of M06-2X/6-311+G(d,p). We found that M06-2X/6-311+G(d,p) gave the best performance for MPa in the molecular geometries. The UV-visible spectrum was calculated with time-dependent density-functional theory (TD-DFT). Time-dependent M06-2X/6-311+G(d,p) gave the best performance for MPa in CH2Cl2 solution. In general, TD-DFT calculations in CH2Cl2 solution were more red-shifted compared with those in the solid state.

Luminescent Re(i) terpyridine complexes for OLEDs: what does the DFT/TD-DFT probe reveal?

2015 ◽  
Vol 44 (18) ◽  
pp. 8529-8542 ◽  
Author(s):  
Gunasekaran Velmurugan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and spectroscopic properties of a series of rhenium(i) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods.

scholarly journals New molecules for organic photovoltaic and solar cell applications based on N-(7-imidazolyl) -aryl sulfonamides by DFT and TD-DFT Methods

2019 ◽  
Author(s):  
Siham Lakrikh ◽  
Hajar Atmani ◽  
Latifa Laallam ◽  
Ahmed Jouaiti
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Ultra Violet ◽  
Spectroscopic Properties ◽  
Organic Photovoltaic ◽  
Dft Methods ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Td Dft

Abstract In this work, we use theoretical methods DFT density functional theory to calculate the electronic properties of the five molecules based on N- (7-indazolyl) -aryl sulfonamides, for an example of these parameters: HOMO energies, Energies of LUMO and E gap which are very interesting in the photovoltaic field. At the same time, we explore our result to achieve our goal of treminations the electronic and spectroscopic properties of these organic molecules through the use of TD-DFT, to determine the wavelengths of the molecules and to trace the visible, ultra-violet spectrum and to determine the transition states.

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)...

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