| 今後の研究の推進方策 |
The next stage, phase 2, targets to implement additional features into the transport code:
1.) finite bias calculations using non-SC-NEGF and full SCF-NEGF. The implementation will go along the lines of including the external potential by means if green's functions, hence avoiding an explicit solution of the poisson equation for systems with broken translational invariance.
2.) Increase the feasible systems size for both DFT and NEGF calculation, by i. improving the DFT code, ii. introducing MPI and divide and conquer schemes for the NEGF calculations, and iii. parallelized integration schemes for the density integration at finite bias.
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