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
