[Pw_forum] hi,effect of temperature

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Dec 8 01:26:45 CET 2010


The short answer is "No" as DFT deals with T=0K.

But you can try Molecular Dynamics and supercells to deal with finite 

> Can Q.E do such calcualtions?
Can you do such calculations?

Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: Mahdi Mirnezhad <mirnezhad.mm at gmail.com>
To: pw_forum <pw_forum at pwscf.org>
Sent: Tue, December 7, 2010 7:34:14 PM
Subject: [Pw_forum] hi,effect of temperature

Dear all,
I used Q.E to calculate the Youngs mudulud of Boron-Nitride nanotube and h-Bn 
the result are in agrement with previous calculation. At this stage i want to 
calcualte the effect of temperature on the Young mudulus of Boron-Nitride 
structres. Can Q.E do such calcualtions?
Tahnks for your reply.
mirnezhad, msc guilan .iran

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