NQCDynamics.jl

NQCDynamics.jl provides nonadiabatic quantum-classical molecular dynamics simulations in the condensed phase, implementing semiclassical and mixed quantum–classical methods to capture nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems.

Key Features:

• Framework for Established and Emerging Methods: Provides a framework supporting established and emerging semiclassical and mixed quantum–classical dynamics methodologies for condensed-phase systems.
• Integration with Existing Tools: Includes interfaces to atomistic simulation frameworks, electronic structure codes, and machine learning representations.
• Infrastructure for Method Development: Includes infrastructure to develop and deploy new dynamics methods and to support reproducible code sharing within condensed-phase quantum dynamics.
• Julia Programming Language Benefits: Leverages features of the Julia programming language to optimize design choices and runtime performance.

Scientific Applications:

• Population Dynamics of the Spin-Boson Model: Simulates population dynamics of the spin-boson model using semiclassical and mixed quantum–classical nonadiabatic methods.
• Reactive Scattering of H2 on Ag(111): Applies molecular dynamics with electronic friction to reactive scattering of H2 on Ag(111) in atomistic simulations.

Methodology:

Uses semiclassical and mixed quantum–classical nonadiabatic methods and molecular dynamics with electronic friction; supports effective model Hamiltonians and interfaces to atomistic simulation frameworks, electronic structure codes, and machine learning representations.