> > Correct - you would use Fermi-Dirac for the electronic occupations, and > include > enough bands to make sure the the highest bands are almost empty. > Thanks a lot. Therefore, we can deal with the nondegenerate electrons using this way. However, i think the convergence and the computational speed should be a problem in this case.
> This is the canonical extension to DFT according to Mermin (look at his > Phys Rev papers > from the late 60s) - note that the true xc functional would be > temperature-dependent, but > you would use a 0 temperature one. There might be early work (Singwi ?) > on the matter. > About the effect of xc functional in MD, there is a work recently talking about it(High Energy Density Physics,5,2009,74). And the found small influence. Therefore, i think we can use a zero temperature xc functional here. Thanks. Jiayu ------------------------------ ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------