| Re: pseudopotentials for ions ( No.1 )|
- Date: 2019/12/17 09:55
- Name: T. Ozaki
All pseudopotentials are ionized ones, which are obtained by a kind of unscreening procedure.
If the number of valence electrons to be included in a pseudopotential is N,
the local part of the pseudopotential asymptotically approaches to -N/r, where
the electron charge is assumed to be positive. The non-local part is quite short
ranged, and finite within the cutoff radius. This is the reason why the pseudopotentials
can be transferable for a wide range of chemical environments, and does not largely
depend on the choice of occupations for states during the pseudopotential generation.
So, a proper way for such a case you imagined is to introduce electron or
hole doping to a system you are interested in as explained at
and consider a proper electrostatic treatment explained at
How a specific atom is positively or negatively ionized is a result in such calculations.
| Re: pseudopotentials for ions ( No.2 )|
- Date: 2019/12/17 16:35
- Name: Chen
- Dear Prof. Ozaki,
Many thanks for your response. It is helpful.