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.

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.

Electronic Structure Calculations and Quantum Dynamics of Rotational Deexcitation of CNNC by He

2021 ◽  
Author(s):  
Ritika . ◽  
Sanchit Chhabra ◽  
T. J. Dhilip Kumar
Keyword(s):  
Electronic Structure ◽  
Interstellar Medium ◽  
Cross Sections ◽  
Quantum Dynamics ◽  
Electronic Structure Calculations ◽  
Rotational Transitions ◽  
Structure Calculations ◽  
He Atom

Quantum dynamics of rotational transitions of the diisocyanogen (CNNC) molecule undergoing collision with helium (He) atom occurring in the interstellar medium (ISM) has been studied. The rotational deexcitation cross sections...

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.

Electronic Structure Calculations of the Copper Oxygen Planes in Yba2Cu3O6+δ, for 0 < δ < 1

1989 ◽  
Vol 169 ◽  
Author(s):  
J. A. Cogordan
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Lower Energy ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Open Shell ◽  
Molecular Orbitals ◽  
Structure Calculations

AbstractMolecular ab initio seIf-consistent calculations on clusters simulating the copper-oxygen layers in the Yba2Cu3O6;δ are reported. The electronic structure, of this layer, was computed for different sets of values of the lattice parameters (a,b,c), according to their dependence on the oxygen stiochiometry. For the molecular orbitals , two different electronic occupations are considered, a closed shell and an open shell. For the open shell, an electron has been excited to the first virtual molecular orbital. It is found that this excited state has lower energy than the closed shell configuration for 0 < δ < 1. Molecular energies an electronic population are reported.

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
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