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quantum_transport/cnt_w90/block_sizes.npy

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quantum_transport/cnt_w90/coulomb_matrix.npz

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quantum_transport/cnt_w90/electron_density_1_dist.npy

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quantum_transport/cnt_w90/electron_ldos_1_.npy

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quantum_transport/cnt_w90/grid.npy

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quantum_transport/cnt_w90/i_device_1_dist.npy

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quantum_transport/cnt_w90/i_left_1_.npy

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quantum_transport/cnt_w90/i_meir-wingreen_1_.npy

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quantum_transport/cnt_w90/i_right_1_.npy

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quantum_transport/cnt_w90/potential.npy

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quantum_transport/cnt_w90/quatrex_config.toml

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+simulation_dir = "."
+
+[device]
+transport_direction = 'x'
+
+[scba] # ===============================================================
+max_iterations = 3
+mixing_factor = 0.5
+
+coulomb_screening = true 
+phonon = true
+
+symmetric = true
+
+[outputs]  # Select which outputs to write.
+electron_ldos = true
+contact_currents = true
+device_currents = true
+# electron_density = true
+# hole_density = true
+
+polarization_density = true
+coulomb_screening_density = true
+
+self_energy_density = true
+
+# If enabled, the profiling stats will take a bit of time to crunch the
+# numbers.
+profiling_stats = false
+
+
+[electron] # ===========================================================
+# 0.2 V Potential difference.
+left_fermi_level = -3.6  # eV
+right_fermi_level = -3.8 # eV
+
+fermi_level = -3.6                        # eV
+conduction_band_edge = -3.566382123573606 # eV
+valence_band_edge = -4.174109778287768    # eV
+
+band_edge_tracking = "eigenvalues"
+
+# Energy grid.
+energy_window_min = -10
+energy_window_max = 8
+# # energy_window_num = 256
+energy_window_num_per_rank = 4
+
+solver.algorithm = "rgf"
+solver.max_batch_size = 1000
+# solver.compute_current = true # Compute Meir-Wingreen current.
+
+obc.algorithm = "spectral"
+obc.nevp_solver = "beyn"
+obc.block_sections = 1
+
+# Parameters for Beyn's method.
+obc.num_ref_iterations = 3
+obc.max_decay = 15
+obc.min_decay = 1e-3
+obc.r_o = 10
+obc.r_i = 0.8
+obc.m_0 = 31
+obc.num_quad_points = 31
+
+obc.memoizer.enable = true
+# obc.memoizer.force = true
+obc.memoizer.num_ref_iterations = 3
+obc.memoizer.relative_tol = 1e-2
+obc.memoizer.absolute_tol = 1e-8
+obc.residual_tolerance = 1e-4
+
+[coulomb_screening] # ==================================================
+interaction_cutoff = 8 # Å
+
+num_connected_blocks = 2 # Can be 1, 2, 3, or "auto"
+
+solver.algorithm = "rgf"
+solver.max_batch_size = 1000
+
+obc.algorithm = "spectral"
+obc.nevp_solver = "beyn"
+obc.block_sections = 2
+
+# Parameters for Beyn's method.
+obc.num_ref_iterations = 3
+obc.max_decay = 15
+obc.min_decay = 1e-3
+obc.r_o = 10
+obc.r_i = 0.8
+obc.m_0 = 32
+obc.num_quad_points = 31
+obc.residual_tolerance = 1e-4
+
+obc.memoizer.enable = true
+# obc.memoizer.force = true
+obc.memoizer.num_ref_iterations = 3
+obc.memoizer.relative_tol = 1e-2
+obc.memoizer.absolute_tol = 1e-8
+
+lyapunov.algorithm = "spectral"
+
+lyapunov.memoizer.enable = true
+# lyapunov.memoizer.force = true
+lyapunov.memoizer.num_ref_iterations = 3
+lyapunov.memoizer.relative_tol = 2e-1
+lyapunov.memoizer.absolute_tol = 1e-6
+
+
+[phonon]
+interaction_cutoff = 5.5     # Å
+model = "pseudo-scattering"
+phonon_energy = 50e-3
+deformation_potential = 5e-3