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Dipole Moment Correction
Date: 2017/07/14 10:52
Name: Somesh Bhattacharya   <Somesh.Kumar@nims.go.jp>

Dear OpenMX developers and users,
In order to simulate oxide surfaces or surfaces with oxygen it is sometimes necessary to use the dipole correction so as to avoid the problem of long range dipolar interaction. The dipole can slow down the convergence with respect to system size and can also affect the potential and/or forces.
Is there a way to apply such dipole corrections in OpenMX?
Thanking you in advance.
Regards,
Somesh
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Re: Dipole Moment Correction ( No.1 )
Date: 2017/07/15 00:11
Name: Christopher Latham

Greetings,

OpenMX has an electrostatic screening method for calculations which involve supercells with dipoles. Its use is explained in the online manual:

http://www.openmx-square.org/openmx_man3.8/node138.html
http://www.openmx-square.org/openmx_man3.8/node139.html

Formal details of the methodology are given in M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006) doi: 10.1103/PhysRevB.73.115407.

However, I never tried it myself yet.

--
Christopher.
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