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

[Lorenzo Paulatto]

On Mar, Luglio 15, 2008 12:11, vega lew wrote:
>  Si with 14 electrons.
>  Cations lose some electrons such as H+ without any electrons and Li with
>  only 2 electrons.

You cannot force it: you can remove one electron from the system, than if
the ground state (in the adopted theoretical frame) has a ionized H or Li
it shall be found at convergence.

Actually Sit, Cococcioni and Marzari (PRL97, 028303) use some sort of
trick to force a certain ionization state. I don't know if the code is
available (but you can certainly ask them).


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

I have no idea, certainly it may take a bit of effort to converge an
isolated charged system wrt the size of the unit cell.

bye

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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