Norm Conserving Pseudopotentials I

Excellent description by Eberhard Engel here

I’m in the process of trying to create a large number of NCPP’s for the calculation of magnetic properties, using GIPAW. The end goal is to try, in conjunction with machine learning and NMR, to do structure determination for complicated materials.

This is somewhat related to the work presented at M’soft eScience, with the slightly different goal of going from a large database of calculated values, and via clustering and comparison to NMR simulations, back-out chemical structures.

ml_mqmas

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