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["Artem R. Oganov" <a.oganov@mat.ethz.ch>]

Dear Steve,

There were several good papers, e.g. from Parrinello's group:

Bernasconi M, Silvestrelli PL, Parrinello M
Ab initio infrared absorption study of the hydrogen-bond symmetrization
in ice 
PHYSICAL REVIEW LETTERS 81 (6): 1235-1238 AUG 10 1998 
    
Benoit M, Marx D, Parrinello M
Quantum effects on phase transitions in high-pressure ice 
COMPUTATIONAL MATERIALS SCIENCE 10 (1-4): 88-93 FEB 1998 
    
Benoit M, Marx D, Parrinello M
Tunnelling and zero-point motion in high-pressure ice 
NATURE 392 (6673): 258-261 MAR 19 1998 

Benoit M, Bernasconi M, Parrinello M
New high-pressure phase of ice 
PHYSICAL REVIEW LETTERS 76 (16): 2934-2936 APR 15 1996 

With my best regards,
 
Artem
 
Vice-chairman, special interest group "Mineralogical Crystallography"
http://www.lcm3b.uhp-nancy.fr/ecasig5/
************************************
Dr. Artem R. Oganov, Senior Researcher and Lecturer; Group Leader
Laboratory of Crystallography, Department of Materials, ETH
Hoenggerberg, Wolfgang-Pauli-Strasse 10, Zurich CH-8093, Switzerland
Tel.: +41-(0)44-632-3752; Fax: +41-(0)44-632-1133
Personal web-page: http://olivine.ethz.ch/~artem
Group page: http://www.crystal.mat.ethz.ch/research/ExtremeConditions
*************************************

-----Original Message-----
From: Steven Kirk [mailto:Steven.Kirk@htu.se] 
Sent: 09 November 2005 18:57
To: forum@abinit.org
Subject: [abinit-forum] Ab initio simulations of ice X ?

Hello,

I would like to ask if anyone on this list is aware of any ab initio 
electron structure calculations of the high-pressure ice phase ice X. 
This is interesting as it has a Cu_{2}O -type structure, and the 
hydrogen bonds are centrosymmetric (i.e. the H atom is equidistant from 
both what would be conventionally regarded as the 'donor' and 'acceptor'

O atoms).

I have searched the Phys. Rev. and Nature indices, with no success thus 
far. I would be grateful for any pointers to literature or web pages of 
active researchers in this area.

Many thanks in advance,
Steve Kirk
-- 
Dr. Steven R. Kirk          <Steven.Kirk@htu.se, S.R.Kirk@physics.org>
Dept. of Computer Science, TMD               http://taconet.webhop.org
Univ. of Trollhattan/Uddevalla   Ph: +46 520 475318 Fax:+46 520 475399
P.O. Box 957 Trollhattan 461 29 SWEDEN