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Re: [abinit-forum] geometry optimization under electric field

From: TAKESHI NISHIMATSU <takeshi@physics.rutgers.edu>
To: forum@abinit.org
Subject: Re: [abinit-forum] geometry optimization under electric field
Date: Thu, 13 Jul 2006 19:49:41 -0400 (EDT)

Hi,

> I would like to know if it is possible to carry geometry
> optimization for solids under electric field using abinit ?
> For example, can we optimize geometry for PbTiO3 with five
> atoms unit cell under finite electric field ...

It is not yet implemented, I guess.

ref:
(I posted my quick hack to this forum on 6 May 2005.)
T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A Sasaki na Y Ikeda:
"Ab initio determination of total-energy surfaces for distortions of
ferroelectric perovskite oxides",
Jpn. J. Appl. Phys. vol.43 (2004) pp.6785-6792

(More sophisticatedly)
O. Dieguez and D. Vanderbilt:
"First-principles simulations for insulators at constant electric
polarization",
Physical Review Letters 96, 056401 (2006).

-- Takeshi Nishimatsu

geometry optimization under electric field, vranjan, 07/14/2006
- Re: [abinit-forum] geometry optimization under electric field, TAKESHI NISHIMATSU, 07/14/2006
- Re: [abinit-forum] geometry optimization under electric field, Xavier Gonze, 07/14/2006