nqcd Goto Github PK
Name: NQCD - Nonadiabatic Quantum Classical Dynamics
Type: Organization
Bio: Julia packages for performing semi-classical and mixed quantum-classical molecular dynamics simulations.
Location: United Kingdom
Name: NQCD - Nonadiabatic Quantum Classical Dynamics
Type: Organization
Bio: Julia packages for performing semi-classical and mixed quantum-classical molecular dynamics simulations.
Location: United Kingdom
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".
Fit a spline through a table of potential values and positions (Currently only 1D)
Model that calculates the LDFA friction from a cube file.
Friction calculators for ML models
Julia interface for neural network potentials defined in Fortran
Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).
Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.
Source code for generating logo
Fast and flexible nonadiabatic molecular dynamics in Julia!
Interface for defining model systems for nonadiabatic dynamics
Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org
Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".
Generates analytical coupled PESs using quasi-diabatic Hamiltonians
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