Hey Siesta/Transiesta Users, I have a question about Transiesta. in particular I am interested in how to calculate the density of states (total, projected, local) at non equilibrium (under non zero bias). The problem is that if I include, let's say, a block "ProjectedDensityOfStates" into the regular Transiesta input file where I have to choose SolutionMethod as transiesta, then PDOS is not calculated since it requires the different SolutionMethod, namely, diagon or norder.
Another question is did anybody try to calculate non equilibrium charge density (due to the bias) from systemlabel.TSDE using Denchar? I have tried to input into Denchar the Density Matrix calculated for a system under 1 V but I did not find any difference compared to the non-biased case. Any comments on this problem? One more question. Let's say we have a system whose LUMO orbital is lower than the Fermi energy of electrodes in the absolute energy scale. I would expect some charging of the sandwiched molecule due to the contacts with electrodes. Did anybody tested this effect in Transiesta? Any info or comments would be greatly appreciated. Best, Artem Baskin
