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
