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General Questions and Answers / Li+ on graphene surface
« on: April 25, 2018, 09:05 »
Dear Quantumwise
Recently, I am interested in the Li+/ graphene interaction.
However, I just found that in Quantumwise, I can just change the charge number of the total system in the basis of "New Calculator".
To my understanding, If i want to have an ionic atom in the DFT simulation, I need to generate the ionic Pseudopotential of Li+ by myself.
Is there any ways to do that by using Quantumwise?
Thanks
Best
JinYou Lu
Recently, I am interested in the Li+/ graphene interaction.
However, I just found that in Quantumwise, I can just change the charge number of the total system in the basis of "New Calculator".
To my understanding, If i want to have an ionic atom in the DFT simulation, I need to generate the ionic Pseudopotential of Li+ by myself.
Is there any ways to do that by using Quantumwise?
Thanks
Best
JinYou Lu