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Intro

Co-terpyridines connected to Gold electrodes.
Transport through molecular systems.

WanT is an open-source, GNU General Public License suite of codes that provides an integrated approach for the study of coherent electronic transport in nanostructures. The core methodology combines state-of-the-art Density Functional Theory (DFT), plane-wave, norm-conserving pseudopotentials calculations with a Green's functions method based on the Landauer formalism to describe quantum conductance. The essential connection between the two, and a crucial step in the calculation, is the use of the maximally-localized Wannier function representation to introduce naturally the ground-state electronic structure into the lattice Green's function approach at the basis of the evaluation of the quantum conductance. Moreover, the knowledge of the Wannier functions of the system allows for the direct link between the electronic transport properties of the device with the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.

The WanT package operates, in principles, as a simple post-processing of any standard electronic structure code. The WanT code is currently interfaced to the codes in the Quantum-ESPRESSO distribution, Abinit, and CRYSTAL09. Interfaces with CP2K and GAMESS are under testing in the development version of the code.


Features

Summary list of WanT capabilities:

  • Calculation of Maximally-localized Wannier Functions (WF's);
  • Access to spontaneous polarization;
  • Wannier interpolation tools (DOS, real and complex band structure);
  • Quantum conductance for a lead-conductor-lead geometry;
  • Calculation of van der Waals contributions
  • Interface to GW codes (eg SaX);
  • Post-processing utilities


For a detailed description see the File:Want manual.pdf.