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pseudopotentials for ions
Date: 2019/09/25 11:41
Name: M Chen   <mxchen@hunnu.edu.cn>

Dear openmx developer,

I am wondering if you can offer pseodopotentials for ions, e.g., H+, Li+. I am planing to do calculations of systems with cations/anions on surfaces of materials. Thank you very much.

Best regards,

M Chen
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Re: pseudopotentials for ions ( No.1 )
Date: 2019/12/17 09:55
Name: T. Ozaki

Hi,

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
http://www.openmx-square.org/openmx_man3.9/node90.html

and consider a proper electrostatic treatment explained at
http://www.openmx-square.org/openmx_man3.9/node150.html
http://www.openmx-square.org/openmx_man3.9/node195.html

How a specific atom is positively or negatively ionized is a result in such calculations.

Regards,

TO
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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.

Best regards,

Chen
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Page: [1]

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