Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation
Y Zhu, J Peng, C Xu, Z Lan - The Journal of Physical Chemistry …, 2024 - ACS Publications
The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics
(NAMD) in large realistic systems has received high research interest in recent years …
(NAMD) in large realistic systems has received high research interest in recent years …
Recommendations for velocity adjustment in surface hop**
This study investigates velocity adjustment directions after hop** in surface hop**
dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we …
dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we …
NEXMD software package for nonadiabatic excited state molecular dynamics simulations
We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations
We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-
state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …
state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …
Exciton dissociation in a model organic interface: Excitonic state-based surface hop** versus multiconfigurational time-dependent hartree
Quantum dynamical simulations are essential for a molecular-level understanding of light-
induced processes in optoelectronic materials, but they tend to be computationally …
induced processes in optoelectronic materials, but they tend to be computationally …
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
TR Nelson, D Ondarse-Alvarez, N Oldani… - Nature …, 2018 - nature.com
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-
made systems, is currently a subject of intense study. Understanding this phenomenon is …
made systems, is currently a subject of intense study. Understanding this phenomenon is …
Velocity adjustment in surface hop**: Ethylene as a case study of the maximum error caused by direction choice
M Barbatti - Journal of Chemical Theory and Computation, 2021 - ACS Publications
The most common surface hop** dynamics algorithms require velocity adjustment after
hop** to ensure total-energy conservation. Based on the semiclassical analysis, this …
hop** to ensure total-energy conservation. Based on the semiclassical analysis, this …
Direct nonadiabatic dynamics of ammonia with curvature-driven coherent switching with decay of mixing and with fewest switches with time uncertainty: An illustration …
Mixed quantum–classical nonadiabatic dynamics is a widely used approach to simulate
molecular dynamics involving multiple electronic states. There are two main categories of …
molecular dynamics involving multiple electronic states. There are two main categories of …
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
It has been recommended that the best representation to use for trajectory surface hop**
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …