compute_lsqt

This keyword is used to compute the electronic transport properties using the linear-scaling quantum transport (LSQT) [Fan2021b] approach. LSQT and MD are coupled to account for electron-phonon scattering. Currently, only a tight-binding model for carbon is supported (hard coded). The results will be written into the files lsqt_dos.out, lsqt_velocity.out, and lsqt_sigma.out. This feature is preliminary and changes might be made in the near future.

Syntax

This keyword is used as follows:

compute_lsqt <transport_direction> <num_moments> <num_energies> <E_1> <E_2> <E_max>

• transport_direction is the transport direction, which can take values x, y, and z.

• num_moments is the number of the Chebyshev moments for the energy resolution operator.

• The num_energies energy points increase linearly from E_1 (eV) to E_2 (eV).

• E_max (eV) is an energy value that should be (slightly) larger than the maximum of the absolute energy of the tight-binding model. This can be determined by trial and error.

Example

compute_lsqt x 3000 10001 -8.1 8.1 8.2