Introduction

WanT simulates quantum transport properties (conductance) of nanojunctions using a real space Wannier function description of the Hamiltonian of the system. 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. 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. 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.

Programming language: Fortran

Brief description: The WanT package operates, in principles, as a simple post-processing of any standard electronic structure code.

Open source license: GPL 2.0