State-pairwise decoherence times for nonadiabatic dynamics on more than two electronic states

2020 ◽  
Vol 152 (23) ◽  
pp. 234105
Author(s):  
Michael P. Esch ◽  
Benjamin G. Levine
Keyword(s):  
Electronic States ◽  
Nonadiabatic Dynamics

scholarly journals Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics

2021 ◽  
Vol 154 (11) ◽  
pp. 110901
Author(s):  
Xuezhi Bian ◽  
Yanze Wu ◽  
Hung-Hsuan Teh ◽  
Zeyu Zhou ◽  
Hsing-Ta Chen ◽  
...  
Keyword(s):  
Electronic States ◽  
Intersystem Crossing ◽  
Chemical Physics ◽  
Nonadiabatic Dynamics

Nonadiabatic Dynamics between Valence, Nonvalence, and Continuum Electronic States in a Heteropolycyclic Aromatic Hydrocarbon

2021 ◽  
pp. 11811-11816
Author(s):  
James N. Bull ◽  
Cate S. Anstöter ◽  
Mark H. Stockett ◽  
Connor J. Clarke ◽  
Jemma A. Gibbard ◽  
...  
Keyword(s):  
Aromatic Hydrocarbon ◽  
Electronic States ◽  
Nonadiabatic Dynamics

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States

Electronic states of the Cs+ ion

1997 ◽  
Vol 94 ◽  
pp. 1794-1801 ◽  
Author(s):  
C Destandau ◽  
G Chambaud ◽  
P Rosmus
Keyword(s):  
Electronic States

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

2020 ◽  
Author(s):  
Jiawei Peng ◽  
Yu Xie ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Machine Learning ◽  
Principal Component Analysis ◽  
Collective Motion ◽  
Principal Component ◽  
Component Analysis ◽  
Nonadiabatic Dynamics ◽  
Trajectory Data ◽  
Unsupervised Machine Learning ◽  
Physical Knowledge ◽  
Vibronic Couplings

The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overall dynamics. We apply the principal component analysis (PCA) to investigate the bath motion based on the massive data generated from the MM-SQC (symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian) nonadiabatic dynamics of the excited-state energy transfer dynamics of Frenkel-exciton model. The PCA method clearly clarifies that two types of bath modes, which either display the strong vibronic couplings or have the frequencies close to electronic transition, are very important to the nonadiabatic dynamics. These observations are fully consistent with the physical insights. This conclusion is obtained purely based on the PCA understanding of the trajectory data, without the large involvement of pre-defined physical knowledge. The results show that the PCA approach, one of the simplest unsupervised machine learning methods, is very powerful to analyze the complicated nonadiabatic dynamics in condensed phase involving many degrees of freedom.

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