scholarly journals Quantitative excited state spectroscopy of a single InGaAs quantum dot molecule through multi-million-atom electronic structure calculations

2011 ◽  
Vol 22 (31) ◽  
pp. 315709 ◽  
Author(s):  
Muhammad Usman ◽  
Yui-Hong Matthias Tan ◽  
Hoon Ryu ◽  
Shaikh S Ahmed ◽  
Hubert J Krenner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Dot ◽  
Electronic Structure Calculations ◽  
Structure Calculations

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with box-shaped structures exhibiting excitonic coupling

2021 ◽  
Author(s):  
Arumugam Kalaiselvan ◽  
Shaina Dhamija ◽  
Chakrapani Aswathi ◽  
Arijit K. De ◽  
Sabapathi Gokulnath
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
Structure Calculations ◽  
Excitonic Coupling

This present study reveals the synthesis and excited-state dynamics of carbazole embedded hexaphyrin-like macrocycles and their bis-BODIPY complexes. Time-resolved spectroscopy was performed to elucidate the excitonic coupling in conjunction with electronic structure calculations.

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

2018 ◽  
Vol 20 (46) ◽  
pp. 29399-29411 ◽  
Author(s):  
Wilver A. Muriel ◽  
Juan F. Botero-Cadavid ◽  
Carlos Cárdenas ◽  
William Rodríguez-Córdoba
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Excited State ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Acetonitrile Solution ◽  
Td Dft ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Photoinduced Processes

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 85574-85581 ◽  
Author(s):  
Wei-Wei Guo ◽  
Xiang-Yang Liu ◽  
Wen-Kai Chen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Electronic Structure Calculations ◽  
Intramolecular Proton Transfer ◽  
Surface Hopping ◽  
Excited State Proton Transfer ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Dimensional Surface

We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S1 excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.

scholarly journals Accelerating direct quantum dynamics using graphical processing units

2017 ◽  
Vol 19 (30) ◽  
pp. 19601-19608 ◽  
Author(s):  
T. J. Penfold
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Dynamics ◽  
Electronic Structure Calculations ◽  
Gpu Acceleration ◽  
Direct Dynamics ◽  
Graphical Processing Units ◽  
Graphical Processing ◽  
Structure Calculations

The direct dynamics variational multi-configurational Gaussian (DD-vMCG) method is combined with electronic structure calculations accelerated by Graphical Processing Units (GPUs). This is used to identify GPU acceleration will have a significant effect for both ground and excited state simulations.

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