The code PWCOND (a part of
QuantumEspresso
electronic structure package) is designed to study quantum systems with open boundary conditions
consisting of semiinfinite left and right leads bridged by the scattering region:
The code solves the quantummechanical scattering problem and finds reflection r_{ij}
and transmission t_{ij} amplitudes for electron waves j propagating from the left
to the right. The total transmission at the Fermi energy,
T(E_{F})=∑_{ij} t_{ij}(E_{F})^{2}, then determines
the linear ballistic conductance, G, via LandauerButtiker formula,
G=(e^{2}/h)T(E_{F}).
PWCOND has been developed mainly by myself and
Andrea Dal Corso (SISSA).
Main ingredients of the code:
 Density Functional Theory (DFT);
 Plane waves basis set for expanding electron wave functions;
 Normconserving and ultrasoft pseudo potentials to describe electronion interactions;
 Noncollinear magnetism and spinorbit coupling
REFERENCES

General references on electron transport in atomic scale conductors:

S. Datta,"Electronic transport in mesoscopic systems",
Cambridge, University Press, 1995.

D. K. Ferry and S. M. Goodnick,"Transport in nanostructures",
Cambridge, University Press, 1999.

M. Di Ventra,"Electrical transport in nanoscale systems",
Cambridge: Cambridge University Press, 2008.

Main references on the computational scheme implemented in PWCOND:

H. J. Choi and J. Ihm, Phys. Rev. B 59, 2267 (1999).

A. Smogunov, A. Dal Corso, E. Tosatti, Phys. Rev. B 70, 045417 (2004)
(arXiv:condmat/0405433).
Notes on PWCOND
Input parameters
Examples