QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jin You Lu on April 25, 2018, 09:05

Title: Li+ on graphene surface
Post by: Jin You Lu 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

Title: Re: Li+ on graphene surface
Post by: Petr Khomyakov on April 25, 2018, 11:01

At the moment, we do not have a pseudopotential generator in QuantumATK. But I think you can use the available pseudopotential of Li, which is supposed to have been generated for a single Li atom in the way to be reasonably transferable to neutral or charged molecular and bulk systems.

Title: Re: Li+ on graphene surface
Post by: Daniele Stradi on April 29, 2018, 12:39

Hi JinYou,

check also this thread, the topic is very similar to your question:
https://quantumwise.com/forum/index.php?topic=5715.msg24487#new

Regards,
Daniele