[Pw_forum] temperature dependent density functional theory

[Hongsheng Zhao]

On Saturday, June 6, 2009 at 12:16, kyin.cn at gmail.com wrote:
> On Sat, 2009-06-06 at 00:09 +0800, Hongsheng Zhao wrote:

>> By  what  means/parameters  can  I  apply  a  finite temperature to my
>> system?
>> 
> Dear Zhao,

> You can extend to finite temperature by two means depending your
> specific system:
> (1) ab-initio molecular dynamics (e.g. CPMD)
> This method usually is applied to molecular systems or liquid systems or
> surface, interface. It takes more time to compute such calculations and
> system size can not be very large.
> (2) phonon calculations (e.g. DFPT or frozen phonon method)
> This method usually is applied to solid system which is far from
> melting. The DFPT is implemented in Quantum-ESPRESSO, see examples
> related ph.x
> In a word, if you want to consider "temperature", you should have some
> method to calculate the contribution of nuclei motions.

Thanks very much for your help.

Kind regards,
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn> 
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences 
GnuPG DSA: 0xD108493
2009-6-6