The code PWCOND (a part of
electronic structure package) is designed to study quantum systems with open boundary conditions
consisting of semi-infinite left and right leads bridged by the scattering region:
The code solves the quantum-mechanical scattering problem and finds reflection rij
and transmission tij amplitudes for electron waves j propagating from the left
to the right. The total transmission at the Fermi energy,
T(EF)=∑ij |tij(EF)|2, then determines
the linear ballistic conductance, G, via Landauer-Buttiker formula,
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;
- Norm-conserving and ultrasoft pseudo potentials to describe electron-ion interactions;
- Noncollinear magnetism and spin-orbit coupling
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)
Notes on PWCOND