[Pw_forum] How to simulate cation H+ without electron or Li+ with only two electrons

[vega lew]

Dear all,

I want to simulate H+ without electron and Li+ with only two electrons. How could I do
this? 
The system I want to simulate is composed of ~100 nomoral atoms and ~1-3 cations.
The  nomoral atoms has ordinary electrons such as C with 6 electrons and Si with 14 electrons.  
Cations lose some electrons such as H+ without any electrons and Li with only 2 electrons.

Do you think pseudopotential with plane wave basis sets DFT calculation is suitable for this mater?


If so, which parameter I should control in Q-E to separate the cation H+/Li+ from the atom

H with 1 electron/ Li with 3 electrons? 

best wishes,

vega

Vega Lew
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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