QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on October 24, 2018, 14:27

Title: the bader charge analysis can be used to device configuration?
Post by: njuxyh on October 24, 2018, 14:27

hello all:
I receive a reviewer comments, he required me that the Milliken analysis would be accurate to my device configuration , and ask me to do bader analysis,

so i am wondering how to calculation bader charge because i look up it is only for bulk configuration , not the device configuration.
now my version 2018.06

thanks very much

Title: Re: the bader charge analysis can be used to device configuration?
Post by: Ulrik G. Vej-Hansen on October 26, 2018, 09:32

Unfortunately, Bader analysis is not available for devices. See also the manual page: https://docs.quantumwise.com/manual/Types/Bader/Bader.html

One option would be for you to implement an approximation yourself in a python script and apply it to the Electron Density. This will maybe be more accurate than the Mulliken population, but you have to be careful in converging and checking the results.