Electronic transport calculations in ONETEP
نویسنده
چکیده
This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. The implementation computes the ballistic Landauer-Büttiker conductance at zero bias through a device and associated properties using electronic structure derived from density functional theory (DFT). The calculation proceeds as a post-processing step after a ground-state single-point calculation. This document focuses on the practical aspects of setting up calculations; a detailed technical explanation of the method can be found in [1]. For a detailed discussion of the Landauer-Büttiker formalism and conductance derived from DFT see [2, 3]. I first briefly outline what is being calculated, I then give an example calculation and suitable input parameters, and then finally a full input parameter listing is given.
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