Top Page > Browsing

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

Page: [1]

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 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

Page: [1]