Apart from Magneto-tunnel junctions, the thing I have spent most of my time modeling is molecular junctions,
and I have build some NL scripts for understanding these better, and try to enable me to speed up the process
of selecting the molecules for creating the molecular junction with the correct properties, and understand how to customize
the molecules to have the properties that I desire.
The idea is too limit the number of twoprobe calculations since they take alot of time, but you can't not leave them out for good.
For this I have written alot of code, and it is a big mesh, but I have tried to clean up in it and I thought I wanted to share the process
with you guys, if you have interest in molecular junctions.Approach:
- Select the molecule - use the molecular builder in VNL or some other database.
- Perform a calculation of the molecule and store the netcd file
- Calculate the joint density of states to determine the distance between the energies levels in the molecule
- Calculate the susceptibility of the molecule to determine between shich states the electrons couple.
- Compare with transport calculation to see agreement
Tomorrow I will post scripts and a example of the usages of these scripts.