NQCD - Nonadiabatic Quantum Classical Dynamics
Julia packages for performing semi-classical and mixed quantum-classical molecular dynamics simulations.
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- United Kingdom
- https://nqcd.github.io/NQCDynamics.jl/stable/
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Showing 10 of 26 repositories
- SurfaceScatteringMQC Public
Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".
- NQCDistributions.jl Public
- MACEModels.jl Public
- NQCCalculators.jl Public
functions and data structures to extract physical observables from NQCModels and cache system variables for NQCDynamics
- NQCBase.jl Public
Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.
- RingPolymerArrays.jl Public
- NQCPlots.jl Public
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