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Fast and flexible nonadiabatic molecular dynamics in Julia!
- 🚗 Fast: uses DifferentialEquations.jl for efficient dynamics.
- 🪚 Extensible: plenty of room for more methods.
- ⚛️ Transferable: handles both simple models and atomistic systems.
- 👩🏫 Helpful: extended documentation with plenty of examples.
Explore the NQCDynamics.jl docs 📚
With this package you can generate the initial conditions and perform the dynamics for your nonadiabatic dynamics simulations. Tight integration with DifferentialEquations.jl makes the implementation of new methods relatively simple since we build upon an already successful package providing a vast array of features. We hope that the package will be of use to new students and experienced researchers alike, acting as a tool for learning and for developing new methods.