scholarly journals Interplay Between Nonadiabatic Dynamics and Frenkel Exciton Transfer in Molecular Aggregates: Formulation and Application to a Perylene Bismide Model

2013 ◽  
Vol 117 (32) ◽  
pp. 7580-7588 ◽  
Author(s):  
M. Schröter ◽  
O. Kühn
Keyword(s):  
Frenkel Exciton ◽  
Nonadiabatic Dynamics ◽  
Molecular Aggregates ◽  
Exciton Transfer

scholarly journals Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach

2020 ◽  
Vol 221 ◽  
pp. 150-167 ◽  
Author(s):  
Maximilian A. C. Saller ◽  
Aaron Kelly ◽  
Jeremy O. Richardson
Keyword(s):  
Computational Effort ◽  
Frenkel Exciton ◽  
Nonadiabatic Dynamics ◽  
Mapping Approach ◽  
P Application

Application to the 7-state Frenkel-exciton Hamiltonian for the Fenna–Matthews–Olson complex shows that using a different representation of the electronic population operators can drastically improve the accuracy of the quasiclassical mapping approach without increasing the computational effort.

scholarly journals A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates

2014 ◽  
Vol 140 (17) ◽  
pp. 174101 ◽  
Author(s):  
Per-Arno Plötz ◽  
Thomas Niehaus ◽  
Oliver Kühn
Keyword(s):  
Efficient Method ◽  
Frenkel Exciton ◽  
Molecular Aggregates

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.

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

Sign in / Sign up

Export Citation Format

Share Document