[DFTB-Plus-User] A question on transport

[Gabriele Penazzi]

On 05/01/2018 06:58 PM, ZHAOHUI HUANG wrote:
> Hello,
>
>      Sorry to bother you. I am going to calculate I-V output curve with MPI-NEGF codes embedded in DFTB+. The system is phosphorous doped Silicon nanostructure. Since there is no P-related S-K file, I have included several characteristic P contained structures and fitted Si-P TB parameters out of their band structure. Because large value of bohr radius of doping electron, I include third order nearest neighbor to represent long range interaction. Now my question is, I assume that NEGF calculation is static run, and no need to create full set of TB parameters, that is, no need to figure out the influence of two-body repulsion (because I don't relax the structure). If so, I plan to create S-K file whose format is compliant with those used by DFTB+ code, simply copy my version of TB parameter as many times as grid points (No repulsion representation). Please comment whether or not this handling is acceptable? thanks a lot.

Hi,

it's correct, you don't need the repulsive potential for transport 
calculations.

Gabriele