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Methodology#

This section of the user guide provides an overview of the theoretical framework and some of the key methods implemented in quatrex.

In This Section

  • Atomistic Quantum Transport — An overview of the theoretical framework for atomistic quantum transport simulations, including the system matrix and self-energies.

  • Open Boundary Conditions — How to model open boundaries in quantum transport simulations, including the different algorithms implemented in quatrex and some of their characteristics.

  • Quantum Transmitting Boundary Method — A description of the QTBM formalism, which is well suited for coherent (ballistic) transport simulations.
  • Non-Equilibrium Green's Function Formalism — A description of the NEGF formalism for transport simulations including scattering and the implemented scattering self-energies.
  • Electrostatics — How to compute the electrostatic potential self-consistently with the NEGF formalism, including the Poisson equation and the connection between localized orbitals and real-space charge densities.