1.1.- Ab initio quantum mechanical (or first principle) models

  • Hartree-Fock (HF) method
  • Higher level ab initio method
  • Density Funcional Theory

1.2.- Many body models and effective Hamiltonians

  • Nearly-free electron models
  • Pseudopotentials
  • Semi-empirical tigh binding potential (TB) model
  • Hubbard model
  • k·p effective Hamiltonian
  • Polarisable continuum model
  • Envelope function approximation for continuous media

1.3.- Quantum mechanical in response to time dependent fields

  • TD-DFT and TD(Spin)DFT
  • The time-dependent
  • k·p-model
  • Other time dependent models

1.4.- Statistical charge transport model

  • Semi-classical drift-diffusion model
  • Percolation models

2.1.-Molecular Mechanics

2.2.- Statistical Mechanics models: Molecular Dynamics (MD)

  • Cassical Molecular Dynamics
  • Ab initio molecular dynamics
  • Quantum mechanics/molecular mechanics (QM/MM)

2.3.- Statistical Mechanics models: Monte Carlo molecular models

2.4.- Atomistic Spin models

2.5.-Statistical Mechanics for atomistic systems

  • Langevin Dynamic method for magnetic spin systems
  • Semi-classical non-equilibrium spin transport model
  • Statistical transport model at atomistic level

Ref. L. Rosso; A.F. de Baas (2012), “What makes a material function? Let me compute the ways…”