Effective Screening Medium (ESM) application in Charged Slab.

Ross, Sun sunshou... at yahoo.com.cn
Wed Apr 6 04:09:27 UTC 2011

Hi cp2k developers,

The ESM scheme has proven effective in simulating the metal/water
interface, but also made simpler the charged-up surfaces in general
developed originally by M. Otani and O. Sugino Phys. Rev. B 73, 115407

This method enable to describe the surface and interface, e.g. a slab
system that is periodic in the direction parallel to the surface but
is arbitrary shape in the perpendicular direction, sandwiched by semi-
infinite media, such as vacuum, an electrode, or an electrolyte. Here,
we call the medium "effective screening medium" (ESM)

For detail:

I am wondering that does any of your guys have interest in
implementing this method into cp2k?

The patch file is only freely availabe  in SIESTA (two other codes
just for internal use):

Best regards,

More information about the CP2K-user mailing list