Simulation Parameters#

Configuration Hierarchy#

[device]
    [device.geometry]
        [device.geometry.regions]
            [device.geometry.regions.shape]
    [device.contacts]
[scsp]
[scba]
[qtbm]
[electrostatics]
[electron]
    [electron.solver]
    [electron.obc]
        [electron.obc.memoizer]
    [electron.left_contact]
    [electron.right_contact]
[phonon]
    [phonon.solver]
    [phonon.obc]
        [phonon.obc.memoizer]
    [phonon.lyapunov]
        [phonon.lyapunov.memoizer]
[coulomb_screening]
    [coulomb_screening.solver]
    [coulomb_screening.obc]
        [coulomb_screening.obc.memoizer]
    [coulomb_screening.lyapunov]
        [coulomb_screening.lyapunov.memoizer]
[photon]
    [photon.solver]
    [photon.obc]
        [photon.obc.memoizer]
    [photon.lyapunov]
        [photon.lyapunov.memoizer]
[outputs]
[compute]
    [compute.convolve]
    [compute.nevp]
    [compute.lyapunov]
    [compute.band_edge]
    [compute.comm]

Parameter Overview#

`SCSPConfig`#

Parameters controlling the self-consistent Schrödinger-Poisson loop.

Name	Type	Default
`min_iterations`	`PositiveInt`	`1`
`max_iterations`	`PositiveInt`	`100`
`convergence_tol`	`PositiveFloat`	`0.001`
`mixer`	`Literal['under-relaxation', 'diis']`	`'under-relaxation'`
`mixing_factor`	`PositiveFloat`	`0.75`
`adaptive_mixing`	`bool`	`False`
`max_history`	`PositiveInt`	`3`
`epsilon`	`PositiveFloat`	`1e-05`
`extrapolation_interval`	`PositiveInt`	`1`

`QTBMConfig`#

Parameters for the quantum transmitting boundary method (QTBM).

Name	Type	Default
`max_batch_size`	`PositiveInt`	`10`
`low_rank_obc`	`bool`	`False`

`SCBAConfig`#

Parameters for the self-consistent Born approximation (SCBA)

Name	Type	Default
`min_iterations`	`PositiveInt`	`1`
`max_iterations`	`PositiveInt`	`100`
`convergence_tol`	`PositiveFloat`	`1e-05`
`mixing_factor`	`PositiveFloat`	`0.1`
`output_interval`	`PositiveInt`	`1`
`coulomb_screening`	`bool`	`False`
`photon`	`bool`	`False`
`phonon`	`bool`	`False`
`symmetric`	`bool`	`True`
`align_self_energy_to_complex_axes`	`bool`	`True`

`ElectrostaticsConfig`#

Parameters for the electrostatics calculations.

Name	Type	Default
`orbital_basis`	`Literal['point-charge']`	`'point-charge'`
`solving_scheme`	`Literal['root-finding', 'direct']`	`'root-finding'`
`max_iterations`	`PositiveInt`	`20`
`convergence_tol`	`PositiveFloat`	`0.001`
`density_model`	`Literal['single-band', 'omen']`	`'single-band'`
`density_model_dim`	`Literal[1, 2, 3]`	`2`
`initial_guess`	`Literal['zero', 'constraints', 'file']`	`'zero'`
`default_epsilon_r`	`PositiveFloat`	`1.0`
`electron_affinity`	`float` or `None`	`None`

`MemoizerConfig`#

Parameters for memoizing wrappers.

Name	Type	Default
`mode`	`Literal['auto', 'force', 'force-after-first', 'off']`	`'auto'`
`num_ref_iterations`	`PositiveInt`	`2`
`relative_tol`	`PositiveFloat`	`0.2`
`absolute_tol`	`PositiveFloat`	`1e-06`
`warning_threshold`	`PositiveFloat`	`0.1`
`agreement_threshold`	`float`	`0.999`

`SolverConfig`#

Options for the system solver.

Name	Type	Default
`algorithm`	`Literal['rgf', 'inv']`	`'rgf'`
`max_batch_size`	`PositiveInt`	`100`
`compute_current`	`bool` or `None`	`None`
`direct_solver`	`Literal['superlu', 'mumps', 'cudss', 'pardiso', 'thomas', 'auto']`	`'auto'`

`OBCConfig`#

Options for open-boundary conditions (OBCs).

Name	Type	Default
`algorithm`	`Literal['sancho-rubio', 'spectral']`	`'spectral'`
`nevp_solver`	`Literal['beyn', 'full']`	`'beyn'`
`block_sections`	`PositiveInt`	`1`
`min_decay`	`PositiveFloat`	`0.001`
`max_decay`	`PositiveFloat` or `None`	`None`
`num_ref_iterations`	`PositiveInt`	`2`
`min_propagation`	`PositiveFloat`	`0.01`
`residual_tolerance`	`PositiveFloat`	`0.001`
`residual_normalization`	`bool`	`True`
`warning_threshold`	`PositiveFloat`	`0.1`
`eta_decay`	`PositiveFloat`	`1e-12`
`max_iterations`	`PositiveInt`	`100`
`convergence_tol`	`PositiveFloat`	`1e-06`
`r_o`	`PositiveFloat`	`10.0`
`r_i`	`PositiveFloat`	`0.8`
`m_0`	`PositiveInt`	`10`
`num_quad_points`	`PositiveInt`	`20`
`memoizer`	`MemoizerConfig`	-

`LyapunovConfig`#

Parameters for solving the (discrete-time) Lyapunov equation.

Name	Type	Default
`algorithm`	`Literal['spectral', 'doubling']`	`'spectral'`
`reduce_sparsity`	`bool`	`True`
`assume_constant_sparsity`	`bool`	`False`
`max_iterations`	`PositiveInt`	`100`
`relative_tol`	`PositiveFloat`	`0.0001`
`absolute_tol`	`PositiveFloat`	`1e-08`
`num_ref_iterations`	`PositiveInt`	`2`
`memoizer`	`MemoizerConfig`	-

`ContactConfig`#

Configuration for a contact.

Name	Type	Default
`name`	`str`	-
`origin`	`tuple[float, float, float]`	`(0.0, 0.0, 0.0)`
`lattice_vectors`	`list[list[float]]`	-
`direction`	`Literal['a', 'b', 'c']` or `None`	`None`
`fermi_level`	`float` or `None`	`None`
`mid_gap_energy`	`float` or `None`	`None`
`num_kpoints_transport`	`int`	`50`
`temperature`	`NonNegativeFloat`	`300.0`
`voltage`	`float`	`0.0`

`ElectronConfig`#

Options for the electronic subsystem solver.

Name	Type	Default
`solver`	`SolverConfig`	-
`obc`	`OBCConfig`	-
`eta_obc`	`NonNegativeFloat`	`0`
`eta`	`NonNegativeFloat`	`1e-12`
`left_contact`	`ContactConfig` or `None`	`None`
`right_contact`	`ContactConfig` or `None`	`None`
`band_edge_tracking`	`bool`	`False`
`energy_window_min`	`float` or `None`	`None`
`energy_window_max`	`float` or `None`	`None`
`energy_window_num`	`PositiveInt` or `None`	`None`
`energy_window_num_per_rank`	`PositiveInt` or `None`	`None`
`flatband`	`bool` or `None`	`None`
`dos_peak_limit`	`PositiveFloat`	`100.0`
`filtering_iteration_limit`	`PositiveInt`	`1`
`max_batch_size`	`PositiveInt` or `None`	`None`

`CoulombScreeningConfig`#

Options for the Coulomb screening solver.

Name	Type	Default
`interaction_cutoff`	`PositiveFloat`	`10.0`
`solver`	`SolverConfig`	-
`obc`	`OBCConfig`	-
`lyapunov`	`LyapunovConfig`	-
`epsilon_r`	`PositiveFloat`	`1.0`
`num_connected_blocks`	`Literal['auto']` or `PositiveInt`	`'auto'`
`dos_peak_limit`	`PositiveFloat`	`100.0`
`filtering_iteration_limit`	`PositiveInt`	`1`
`align_polarization_to_complex_axes`	`bool`	`True`
`include_energy_renormalization`	`Literal['self-energy', 'polarization', 'both']`	`'self-energy'`
`apply_hilbert_correction`	`bool`	`False`
`max_batch_size`	`PositiveInt` or `None`	`None`

`PhotonConfig`#

Parameters for photons and electron-photon interactions.

Name	Type	Default
`interaction_cutoff`	`PositiveFloat`	`10.0`
`solver`	`SolverConfig`	-
`obc`	`OBCConfig`	-
`lyapunov`	`LyapunovConfig`	-

`PhononConfig`#

Parameters for phonons and electron-phonon interactions.

Name	Type	Default
`interaction_cutoff`	`PositiveFloat`	`10.0`
`solver`	`SolverConfig`	-
`obc`	`OBCConfig`	-
`lyapunov`	`LyapunovConfig`	-
`model`	`Literal['pseudo-scattering', 'negf']`	`'pseudo-scattering'`
`phonon_energy`	`NonNegativeFloat` or `None`	`None`
`deformation_potential`	`NonNegativeFloat` or `None`	`None`
`temperature`	`PositiveFloat`	`300.0`

`OutputConfig`#

Options for the output of quatrex calculations.

Name	Type	Default
`device_currents`	`bool`	`True`
`potential`	`bool`	`False`
`electron_ldos`	`bool`	`False`
`electron_density`	`bool`	`False`
`hole_density`	`bool`	`False`
`polarization_density`	`bool`	`False`
`coulomb_screening_density`	`bool`	`False`
`self_energy_density`	`bool`	`False`
`profiling_path`	`Path` or `None`	`None`
`save_profiling_results`	`bool`	`False`
`profiling_save_format`	`Literal['pickle', 'json']`	`'json'`

`DeviceConfig`#

Configuration for the simulated device.

Name	Type	Default
`construct_from_unit_cell`	`bool`	`False`
`geometry`	`GeometryConfig`	-
`neighbor_cell_cutoff`	`tuple[NonNegativeInt, NonNegativeInt, NonNegativeInt]` or `None`	`None`
`num_transport_cells`	`PositiveInt`	`1`
`transport_direction`	`Literal['x', 'y', 'z']`	-
`block_size`	`PositiveInt` or `list[PositiveInt]` or `None`	`None`
`contacts`	`list[ContactConfig]`	-
`num_orbitals_per_atom`	`dict[str, int]`	`{'X': 1}`
`kpoint_grid`	`tuple[PositiveInt, PositiveInt, PositiveInt]`	`(1, 1, 1)`
`kpoint_shift`	`tuple[float, float, float]`	`(0.0, 0.0, 0.0)`

`LyapunovComputeConfig`#

Configuration concerning the solution of the Lyapunov equation.

Name	Type	Default
`eig_compute_location`	`Literal['numpy', 'cupy', 'nvmath']`	`'numpy'`
`use_pinned_memory`	`bool`	`True`

`NEVPConfig`#

Configurations concerning the solution of NEVPs.

Name	Type	Default
`eig_compute_location`	`Literal['numpy', 'cupy', 'nvmath']`	`'numpy'`
`project_compute_location`	`Literal['numpy', 'cupy']`	`'numpy'`
`use_pinned_memory`	`bool`	`True`
`use_qr`	`bool`	`False`
`contour_batch_size`	`PositiveInt` or `None`	`None`
`num_threads_contour`	`PositiveInt`	`1024`
`reduce_sparsity`	`bool`	`False`

`BandEdgeConfig`#

Parameters concerning the eigenvalue-based band-edge tracking.

Name	Type	Default
`use_eigvalsh`	`bool`	`True`
`eigvalsh_compute_location`	`Literal['numpy', 'cupy']`	`'numpy'`
`use_pinned_memory`	`bool`	`True`
`block_sections`	`PositiveInt`	`1`

`ConvolveConfig`#

Parameters concerning the FFT convolution.

Name	Type	Default
`batch_size`	`PositiveInt` or `None`	`None`

`CommConfig`#

Parameters concerning the communication backends.

Name	Type	Default
`block_comm_size`	`PositiveInt`	`1`
`block_all_to_all`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`block_all_gather`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`block_all_reduce`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`block_bcast`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`block_send_recv`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`stack_all_to_all`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`stack_all_gather`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`stack_all_reduce`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`stack_bcast`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`
`stack_send_recv`	`Literal['host_mpi', 'device_mpi', 'nccl']` or `None`	`None`

`ComputeConfig`#

Top level configuration for all performance and compute options.

Name	Type	Default
`dsdbsparse_type`	`DSDBSparse`	`DSDBCOO`
`numba_threading_layer`	`Literal['workqueue', 'omp', 'tbb']`	`'workqueue'`
`threadpool_api`	`Literal['blas', 'openmp']` or `None`	`None`
`numba_num_threads`	`PositiveInt` or `None`	`None`
`blas_num_threads`	`PositiveInt` or `Literal['sequential_blas_under_openmp']` or `None`	`None`
`convolve`	`ConvolveConfig`	-
`nevp`	`NEVPConfig`	-
`lyapunov`	`LyapunovComputeConfig`	-
`band_edge`	`BandEdgeConfig`	-
`comm`	`CommConfig`	-

`QuatrexConfig`#

Top-level simulation configuration.

Name	Type	Default
`device`	`DeviceConfig`	-
`formalism`	`Literal['wf', 'negf']`	-
`scsp`	`SCSPConfig` or `None`	`None`
`scba`	`SCBAConfig`	-
`qtbm`	`QTBMConfig`	-
`electrostatics`	`ElectrostaticsConfig`	-
`electron`	`ElectronConfig`	-
`phonon`	`PhononConfig` or `None`	`None`
`coulomb_screening`	`CoulombScreeningConfig` or `None`	`None`
`photon`	`PhotonConfig` or `None`	`None`
`config_dir`	`Path`	-
`simulation_dir`	`Path`	-
`input_dir`	`Path` or `None`	`None`
`output_dir`	`Path` or `None`	`None`
`outputs`	`OutputConfig`	-
`compute`	`ComputeConfig`	-

`Box`#

An axis-aligned box defined by its minimum and maximum corners.

Name	Type	Default
`type`	`Literal['box']`	`'box'`
`bounds`	`list[list[float]]`	-

`Cylinder`#

A solid cylinder.

Name	Type	Default
`type`	`Literal['cylinder']`	`'cylinder'`
`center`	`list[float]`	-
`radius`	`float`	-
`axis`	`list[float]`	-
`length`	`float`	-

`Rectangle`#

A rectangular surface.

Name	Type	Default
`type`	`Literal['rectangle']`	`'rectangle'`
`center`	`list[float]`	-
`normal`	`list[float]`	-
`tangent`	`list[float]`	-
`length`	`float`	-
`width`	`float`	-

`Tube`#

A cylindrical surface.

Name	Type	Default
`type`	`Literal['tube']`	`'tube'`
`center`	`list[float]`	-
`axis`	`list[float]`	-
`radius`	`float`	-
`length`	`float`	-

`ShapeUnion`#

A union of multiple shapes.

Name	Type	Default
`type`	`Literal['union']`	`'union'`
`shapes`	`list[Shape]`	-

`ShapeDifference`#

A difference of two shapes.

Name	Type	Default
`type`	`Literal['difference']`	`'difference'`
`base`	`Shape`	-
`subtract`	`Shape`	-

`VolumeProperties`#

Properties associated with a volumetric region.

Name	Type	Default
`epsilon_r`	`float` or `None`	`None`
`donor_concentration`	`float`	`0.0`
`acceptor_concentration`	`float`	`0.0`

`SurfaceProperties`#

Properties associated with a surface region.

Name	Type	Default
`work_function`	`NonNegativeFloat` or `None`	`None`
`voltage`	`float`	-

`Region`#

Physical region in the geometry.

Name	Type	Default
`name`	`str`	-
`shape`	`Shape`	-
`properties`	`Any`	-
`mesh_size`	`float` or `None`	`None`

`GeometryConfig`#

Final resolved geometry configuration for the device.

Name	Type	Default
`regions`	`list[Region]` or `None`	`None`
`atoms_mesh_size`	`float` or `None`	`None`
`default_mesh_size`	`float`	`5.0`