[CP2K-user] Charge effect on PDOS

Dev Rana 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 


Best Regards,
Devyesh Rana
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