[CP2K-user] [CP2K:21284] Questions about NEGF calculations
Michael LaCount
lacount.mi at gmail.com
Fri Mar 14 17:49:32 UTC 2025
Hello,
I want to run some NEGF calculations for GaN to get IV curves, and to see
how the curve changes as defects/impurities are added to the GaN. I have
had some success in creating jobs based on the example files from the
regtest directory. but I wanted to clarify a few points:
1. Does the contact need to be a metal? My original plan was to use GaN
for each portion of the NEGF calculation similar to the Li-chain example.
But I don't know if this is a problem or not.
2. Assuming I can use GaN for each portion of the NEGF calculation, is
adding additional molecular orbitals (ADDED_MOS) still required. My
assumption is yes, but I wanted to see if that was the case and whether the
OT method could be used for the calculations to speed things up.
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