scholarly journals Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

2020 ◽  
Vol 22 (19) ◽  
pp. 10500-10518 ◽  
Author(s):  
Beatrix M. Bold ◽  
Monja Sokolov ◽  
Sayan Maity ◽  
Marius Wanko ◽  
Philipp M. Dohmen ◽  
...  
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Light Harvesting ◽  
Tight Binding ◽  
Time Dependent ◽  
Light Harvesting Complexes ◽  
Benchmark Study ◽  
Td Dft ◽  
And Performance ◽  
Dependent Density

In the present work, we perform a benchmark study on both the isolated chromophores retinal and BChl a as well as on the biological systems, to determine the accuracy of LC-TD-DFT and LC-TD-DFTB for describing color-tuning effects.

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)...

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

scholarly journals Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 12170-12178 ◽  
Author(s):  
Quanjiang Li ◽  
Qianqian Ding ◽  
Weihua Lin ◽  
Jiangcai Wang ◽  
Maodu Chen ◽  
...  
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Bimetallic Nanoclusters ◽  
Surface Enhanced ◽  
Td Dft ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
Dependent Density

In this study, we theoretically investigated the Raman and absorption spectra of pyrazine adsorbed on Au5Al5 bimetallic nanoclusters by a time-dependent density functional theory (TD-DFT) method.

Tight-binding approach to time-dependent density-functional response theory

2001 ◽  
Vol 63 (8) ◽  
Author(s):  
T. A. Niehaus ◽  
S. Suhai ◽  
F. Della Sala ◽  
P. Lugli ◽  
M. Elstner ◽  
...  
Keyword(s):  
Functional Response ◽  
Density Functional ◽  
Tight Binding ◽  
Time Dependent ◽  
Response Theory ◽  
Dependent Density
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