Synopsys: MPIze_kt(NEGF_class)
MPIze_kt is a NanoTCAD ViDES function, which solve the NEGF problem by means of MPI, parallelizing over the transversal wave-vector, in the case
the NEGF_class refers to a system with Bloch periodic boundary condition in the transversal direction. As input it requires a NEGF_class (i.e graphene, graphene_bilayer or the generic Hamiltonian class with periodic boundary conditions). The only requirements are that the new class must have the following attributes/methods:
- kmin (double): the minimum wave-vector for which NEGF is solved and parallelized
- kmax (double): the maximum wave-vector for which NEGF is solved and parallelized
- dk (double): the wave-vector step
- gap (function): returns the energy gap of the material or an estimation.
- gap (function): returns the energy gap of the material or an estimation.
- n (int): the number of atoms in each slice
- Nc (int) : the number of slices
- Eupper (double): the upper energy level for which NEGF is solved
- Elower (double): the lower energy level for which NEGF is solved
- dE (double): the energy step
- charge_T (function): computes the charge and the transmission coefficient
- rank (int): the rank of the process
- Temp (double): the temperature of the material
- mu1 (double): the Fermi level of the left reservoir
- mu2 (double): the Fermi level of the right reservoir
- Phi (array of double; dimension n*Nc): the potential in correspondence of each atom of the material.
- E : (numpy array) array of the energies for which the transmission coefficient and the free charge is computed in the nanotube by means of the NEGF formalism
- T : (numpy array) array of the transmission coefficient computed in correspondence of the energies stored in the E array (integrated over all the wave-vector)
- charge : (numpy array of length n*Nc) free charge computed in correspondence of each atom of the material.
Have a look at the tutorial on graphene-FET for a complete understanding of the command.