nonadiabatic molecular dynamics

Community: MathModDB

research problem

Available identifiers

MaRDI QIDQ6775632

molecular dynamics simulations including nonadiabatic transitions

Relation between methods for nonadiabatic dynamics, highlighting the methods in the NA-MQC class

Description

Used to describe the dynamics of a system comprising of light/fast and heavy/slow particles where the classical approximation can be only justified for the latter ones, as is usually the case in molecular dynamics. There, non-adiabatic transitions of the quantum subsystem (usually electrons) can be triggered by dynamics of the classical subsystem (usually nuclei) and vice versa. Note that the many different approaches to quantum-classical dynamics, most notably surface hopping trajectories simulations, differ in the way how the nonadiabatic transition probabilities are calculated.

List of models for this research problem

mixed quantum-classical dynamics

Described at:

Mixed quantum–classical dynamics
Nonadiabatic Molecular Dynamics Based on Trajectories
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Further items linking to nonadiabatic molecular dynamics

Item	Property
computational chemistry	contains
physical chemistry	contains
theoretical chemistry	contains

This page was built for research problem: nonadiabatic molecular dynamics