NQCDynamics.jl is a comprehensive Julia package for simulating nonadiabatic quantum classical dynamics.
Overview
This software enables researchers to simulate molecular dynamics that go beyond the Born-Oppenheimer approximation, capturing the crucial quantum mechanical effects that occur when electronic and nuclear degrees of freedom are strongly coupled.
Key Features
- Nonadiabatic Dynamics: Simulate systems where electronic transitions play a crucial role
- Classical Trajectory Methods: Efficient surface hopping and related algorithms
- Julia Performance: High-performance computing with Julia’s speed and ease of use
- Extensible Framework: Modular design for easy customization and extension
Applications
NQCDynamics.jl is particularly useful for studying:
- Photocatalysis and light-driven chemistry
- Electron transfer processes
- Energy dissipation at surfaces
- Chemical reactions on metal surfaces
- Excited state dynamics
Technical Details
The package implements various nonadiabatic molecular dynamics methods, including:
- Surface Hopping: Trajectory surface hopping for mixed quantum-classical dynamics
- Ehrenfest Dynamics: Mean-field approach to nonadiabatic dynamics
- Electronic Friction: Modeling energy dissipation through electron-hole pair creation
Documentation
Complete documentation, tutorials, and examples are available at the official documentation site.
Installation
As a Julia package, it can be easily installed via Julia’s package manager:
using Pkg
Pkg.add("NQCDynamics")Development
NQCDynamics.jl is actively developed and maintained by the research group. Contributions and feedback are welcome through the GitHub repository.
Citation
If you use NQCDynamics.jl in your research, please cite:
Gardner, J. D., et al. . NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. Journal of Chemical Physics 156, 174801 (2022)