On Tue, 10 Jan 2006 yuss at jlu.edu.cn wrote: > Dear all: > I know that PWSCF can study the transport of nanostructure using PWCOND.X, > but what are difference between it and WanT? > Thanks, > s.s.yu > _______________________________________________
Hi all, as far as I know, the two methods compute ballistic transport according to landauer formalism... this means that transport is directly related to the scattering probelm which should be solved... while PWCOND.X performs this task by computing the complex band structure of the "conductor region" (in the plane-wave pseudopot approach of espresso), WanT adopts Marzari-Vanderbilt "maximally localized" Wannier functions as a localized basis set and manages a real-space matrix green function approach (according to the Fisher-Lee expression for Landauer formula) basically WanT starts from the standard (kohn-sham) electronic structure as computed by espresso and performs the calculation of Waniner functions as well as of the KS hamiltonian representation on this basis... At this point you are able to match the conductor region to the lead regions, compute lead self-energies and final evaluate the transmittance across the conductor.. I am sure that Andrea Dal Corso or Francesco Antoniella (and probably many others) can add much more detail about the pwcond.x approach... regards Andrea
