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NQCDynamics.jl
  • Introduction
  • Getting started
  • Atoms
  • Ensemble simulations
  • Saving and loading
  • NQCModels.jl
    • NQCModels.jl
    • Analytic model library
    • ASE interface
    • Neural network models
    • Electronic friction models
  • NQCDistributions.jl
    • NQCDistributions.jl
  • Initial conditions
    • Semiclassical EBK quantisation
    • Thermal Hamiltonian Monte Carlo
    • Thermal Langevin dynamics
    • Thermal Metropolis-Hastings Monte Carlo
  • Dynamics simulations
    • Introduction
    • Classical molecular dynamics
    • Ehrenfest molecular dynamics
    • Fewest-switches surface hopping (FSSH)
    • Classical Langevin dynamics
    • Molecular dynamics with electronic friction (MDEF)
    • Nonadiabatic ring polymer molecular dynamics (NRPMD)
    • Ring polymer molecular dynamics (RPMD)
    • Ring polymer surface hopping (RPSH)
  • Outputs and Analysis
    • Simulations outputs and analysis functions
  • Examples
    • Reactive scattering from a metal surface
    • Ohmic spin-boson nonequilibrium population dynamics
    • Time-dependent populations with the ThreeStateMorse model
    • Scattering probabilities for TullyModelTwo
  • Integration algorithms
  • Developer documentation
    • DifferentialEquations.jl integration
    • Implementing a new model
    • Contributing a new method
  • API
      • NQCBase
      • AdiabaticModels
      • CubeLDFAModel
      • DiabaticModels
      • FrictionModels
      • NNInterfaces
      • NQCModels
      • NQCDistributions
      • Analysis
      • Calculators
      • DynamicsMethods
      • DynamicsOutputs
      • DynamicsUtils
      • Ensembles
      • Estimators
      • InitialConditions
      • NQCDynamics
      • Numerical utilities
      • RingPolymers
      • Structure
      • TimeCorrelationFunctions
  • References
Version
  • API
  • NQCModels
  • NNInterfaces
  • NNInterfaces
GitHub

NNInterfaces

NNInterfaces.H2AgModel — Type

J. Phys. Chem. Lett. 2019, 10, 4962−4967 J. Phys. Chem. C 2020, 124, 186−195

source
« FrictionModelsNQCModels »

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