Molecular transport calculations with Wannier functions

Automated quantum conductance calculations using maximally-localised Wannier functions

A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The scheme relies upon an initial density-functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition...

Partly occupied Wannier functions.

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs possess improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the mini...

Generalized Wannier Functions

We consider single particle Schrodinger operators with a gap in the energy spectrum. We construct a countable set of exponentially decaying functions, which form a complete, orthonormal basis set for the states below the spectral gap. Each such function is localized near a closed surface. Estimates on the exponential decay rate and a discussion of the geometry of these surfaces is included.

Stochastic modulation in molecular electronic transport junctions: molecular dynamics coupled with charge transport calculations.

The experimental variation in conductance that can be expected through dynamically evolving Au-molecule-Au junctions is approximated using molecular dynamics to model thermal fluctuations and a nonequilibrium Green's function code (Hückel-IV 2.0) to calculate the charge transport. This generates a statistical set of conductance data that can be used to compare directly with experimental results...

Partly occupied Wannier functions: Construction and applications