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NQCD - Nonadiabatic Quantum Classical Dynamics's Projects

analyzingiesh icon analyzingiesh

Scripts and data supporting the research presented in "Efficient implementation and performance analysis of the Independent Electron Surface Hopping method for dynamics at metal surfaces".

csvmodels.jl icon csvmodels.jl

Fit a spline through a table of potential values and positions (Currently only 1D)

noau111.jl icon noau111.jl

Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).

nqcbase.jl icon nqcbase.jl

Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.

nqcmodels.jl icon nqcmodels.jl

Interface for defining model systems for nonadiabatic dynamics

surfacescatteringmqc icon surfacescatteringmqc

Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".

surfgen icon surfgen

Generates analytical coupled PESs using quasi-diabatic Hamiltonians

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