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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- MACEModels.jl Public
NQCD/MACEModels.jl’s past year of commit activity - NQCDInterfASE.jl Public
NQCD/NQCDInterfASE.jl’s past year of commit activity - NQCBase.jl Public
Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.
NQCD/NQCBase.jl’s past year of commit activity - NQCCalculators.jl Public
functions and data structures to extract physical observables from NQCModels and cache system variables for NQCDynamics
NQCD/NQCCalculators.jl’s past year of commit activity - FortranNOAu111.jl Public
NQCD/FortranNOAu111.jl’s past year of commit activity - NOAu111.jl Public
Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).
NQCD/NOAu111.jl’s past year of commit activity
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