Hi Rudolf,

> The kwant documentation on kwant.solvers.common.GreensFunction() states
> that calling this method will return the retarded Green's function. Does
> this method evaluate the equilibrium or non-equilibrium retarded Green's
> function? I am interested in the time-dependent non-equilibrium density
> matrix, which can be written as the kinetic lesser NE Green's function
> G_<(t,t')
>
> rho_neq (t) = -iG_<(t,t')|t=t'.


'kwant.greens_function' essentially gives you a few matrix elements of
the following quantity: Gᴿ(E) = (H + Σ(E))⁻¹ where Σ is the self-energy
of the leads at energy E. Specifically it gives you the matrix elements
that connect the interface sites of the different leads; these are the
matrix elements needed to calculate transport quantities (like conductance).

In order to calculate the lesser Green's function for the
time-independent, nonequilibrium case (i.e. different chemical
potentials / temperatures in different leads) you would need to take a
different approach I think.

One way to do so would be to apply eq. 22 of
https://arxiv.org/abs/1307.6419 to the special case where Ψ_αE(t) has
trivial time dependence: Ψ_αE(t) = exp(-iEt) Ψ_αE where Ψ_αE is the
scattering state corresponding to incoming mode α at energy E (i.e. what
kwant.wave_function gives you).

If your system is *time-dependent* then you will need to calculate the
time-evolved scattering states, which Kwant cannot give you directly.

Indeed I did some work on calculating such quantities during my PhD.,
and one of the outputs was a code "tkwant", which is essentially a
solver for  working with Kwant systems that include time-dependence. It
essentially does the time evolution and energy integration for you.

tkwant is still actively developed, but I am no longer directly
involved; you can check it out here:
https://gitlab.kwant-project.org/kwant/tkwant/ there's also links to the
documentation which includes some examples which should help you get
started if this is the direction you want to go.


Happy (t)kwanting,

Joe


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