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quatrex.core.qtbm#

source module quatrex.core.qtbm

Classes

  • Observables — Container for transport observables from QTBM calculations.

  • QTBM — Quantum Transmitting Boundary Method solver.

Functions

source allocate_system_matrix(hamiltonians: dict, overlap_matrices: dict, contacts: list) → sparse.csr_matrix

Allocates the system matrix.

Parameters

  • hamiltonians : dict — Dictionary of Hamiltonian matrices for each hopping direction.

  • overlap_matrices : dict — Dictionary of Overlap matrices for each hopping direction.

  • contacts : list

Returns

  • system_matrix : sparse.csr_matrix — The allocated system matrix.

Raises

  • ValueError

source dataclass Observables(electron_ldos: dict = field(default_factory=dict), contact_currents: dict = field(default_factory=dict), transmissions: dict = field(default_factory=dict))

Container for transport observables from QTBM calculations.

Attributes

  • electron_ldos : dict, optional — Orbital-resolved local density of states (LDOS) for each contact.

  • contact_currents : dict, optional — Contact current values for each contact pair.

  • transmissions : dict, optional — Transmission coefficients between contact pairs.

source class QTBM(device: Device, config: QuatrexConfig)

Quantum Transmitting Boundary Method solver.

Initializes the QTBM solver.

Parameters

  • device : Device — The quantum device object containing Hamiltonian, atomic structure, and attached contacts.

  • config : QuatrexConfig — Configuration object containing calculation parameters, energy grid, and numerical settings.

Attributes

  • device : Device — Reference to the device object.

  • kpoints : tuple — k-points for the calculation.

  • observables : Observables — Container for computed transport observables including transmission matrices, density of states, and current distributions.

  • electron_energies : NDArray — Full energy grid for the calculation.

  • local_energies : NDArray — Local portion of energy grid for MPI parallelization.

Methods

  • run — Runs the complete QTBM transport calculation.

source method QTBM.run() → None

Runs the complete QTBM transport calculation.