NQCD - Nonadiabatic Quantum Classical Dynamics
Julia packages for performing semi-classical and mixed quantum-classical molecular dynamics simulations.
United Kingdom
Pinned Repositories
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".
ClusterScripts.jl
CSVModels.jl
Fit a spline through a table of potential values and positions (Currently only 1D)
FrictionProviders.jl
Friction calculators for ML models
NQCDLogo
Source code for generating logo
NQCDynamics.jl
Fast and flexible nonadiabatic molecular dynamics in Julia!
NQCModels.jl
Interface for defining model systems for nonadiabatic dynamics
NQCRegistry
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
Generates analytical coupled PESs using quasi-diabatic Hamiltonians
NQCD - Nonadiabatic Quantum Classical Dynamics's Repositories
NQCD/NQCDynamics.jl
Fast and flexible nonadiabatic molecular dynamics in Julia!
NQCD/NQCModels.jl
Interface for defining model systems for nonadiabatic dynamics
NQCD/ClusterScripts.jl
NQCD/FrictionProviders.jl
Friction calculators for ML models
NQCD/NQCRegistry
NQCD/SurfaceScatteringMQC
Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".
NQCD/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".
NQCD/CSVModels.jl
Fit a spline through a table of potential values and positions (Currently only 1D)
NQCD/libsurfgen_jll.jl
NQCD/NOAu111.jl
Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).
NQCD/NQCDistributions.jl
NQCD/NQCDLogo
Source code for generating logo
NQCD/RingPolymerArrays.jl
NQCD/surfgen
Generates analytical coupled PESs using quasi-diabatic Hamiltonians
NQCD/CubeLDFAModel.jl
Model that calculates the LDFA friction from a cube file.
NQCD/FortranNOAu111.jl
NQCD/H2AgModel_jll.jl
NQCD/NNInterfaces.jl
Julia interface for neural network potentials defined in Fortran
NQCD/NQCBase.jl
Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.