[Pw_forum] temperature dependent density functional theory

[Kun Yin]

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.

Cheers,

Kun YIN, PhD candidate
Nanjing University, China