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Author Topic: Li+ on graphene surface  (Read 2276 times)

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Offline Jin You Lu

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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
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Offline Petr Khomyakov

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Re: Li+ on graphene surface
« Reply #1 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.
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Offline Daniele Stradi

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Re: Li+ on graphene surface
« Reply #2 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
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