Automatic first-principles transport calculations

1. （１） Settings

   Surface-AUTO automatically chooses a surface unit cell in which the molecule has enough vacuum space between periodic images.

   NetCharge: please specify the charge of the molecule

   Spin: true (SIESTA will optimize the magnetization) or false (no spin)

   （２）Structure optimization

   Junction structures are optimized by SIESTA. If calculation results of the chosen combination of the electrode, surface, and anchor exist, the program takes the optimized electrode. If not, the stable electrode distance will be searched.

   （３）Transport calculation

   The optimized molecule will be sandwiched between 6 layers electrodes and NEGF-SCF is performed by SMEAGOL.

   （４）Report

   Transmission coefficient T(E), projected density of states, molecular projected self-consistent Hamiltonian (MPSH) orbitals, and Seebeck coefficient S(E) will be reported with the calculation method.