The code PWCOND (a part of Quantum-Espresso 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, G=(e2/h)T(EF).
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


  • Notes on PWCOND
  • Input parameters
  • Examples