Hi, Is it possible to calculate homo and lumo (mpsh eigen states) of the molecule sandwiched between two Electrodes using transiesta ??
> On 28-Jun-2014, at 5:39 pm, "zgp121"<zgp...@126.com> wrote: > > Dear Jin, > > Projected density of states at nonequilibrium (under non zero bias) in > TranSIESTA should be calculated by using the options, (this is detailed > documented by Nick as attached) > > TS.TBT.PDOSto > TS.TBT.PDOSFrom > > The total density of states of the device region is calculated by default. > And transiesta can not give local density of states at this moment. > > The projected and total density of states are the forth and third column, > respectively, in *AVTRANS. > > The non equilibrium charge density can also be obatined from *RHO or *TOCH > after the self consistent calculation of transiesta. If you want to see the > bias effect, you should minus that of zero bias (in this case, *RHO, *TOCH > or *DRHO are the same to calculate the difference). > > If we say a system of which LUMO orbital is lower than the Fermi energy of > electrodes in the absolute energy scale, I think we should make the energy > levels of vacumm are the same in the two calculation. > > Cheers > > Guangping > > 2014-06-28 > 发件人：Jingxian Yu <a1196...@adelaide.edu.au> > 发送时间：2014-06-28 01:59 > 主题：[SIESTA-L] Non equilibrium density of states in Transiesta > 收件人："siesta-l"<siesta-l@uam.es> > 抄送： > > Dear All > > When I went through the Siesta-L, I found the following message posted in > February 2013. I am quite interested in the same question. Unfortunately, > nobody answered it. Can anyone have any suggestion? Cheers! > > Jin > > [SIESTA-L] Non equilibrium density of states in Transiesta > > Artem Baskin Thu, 21 Feb 2013 15:05:31 -0800 > > 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 > > > <TranSiestaUpdate.pdf>
