[CP2K-user] Charge effect on PDOS
dev.... at gmail.com
Tue Aug 25 16:34:40 UTC 2020
I was wondering if anyone has looked at the effect of adding a charge to a
molecule and conducting PDOS and how one would analyze the effect of the
charge (positive or negative) on the overall molecule bonding. I'm a bit
new to this type of analysis but I find it a bit difficult to grasp. Any
suggestions on where to start?
I've done some MD calculations to find some ab initio based molecules to
form via radial distribution function and angular distribution function.
I'm now trying to analyze actual bonding between the subsequent atoms in
making a monomer. I'm going to further look at polymer formation based on
that monomer. Any advice on PDOS and band structure would be greatly
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