GOLLUM: a next-generation simulation tool for electron, thermal and spin transport

J Ferrer and CJ Lambert and VM Garcia-Suarez and DZ Manrique and D Visontai and L Oroszlany and R Rodriguez-Ferradas and I Grace and SWD Bailey and K Gillemot and H Sadeghi and LA Algharagholy, NEW JOURNAL OF PHYSICS, 16, 093029 (2014).

DOI: 10.1088/1367-2630/16/9/093029

We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years. To illustrate the flexibility and functionality of GOLLUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as local density approximation + U ( LDA+ U) and spectral adjustments, transport in the presence of non-collinear magnetism, the quantum Hall effect, Kondo and Coulomb blockade effects, finite-voltage transport, multi- terminal transport, quantum pumps, superconducting nanostructures, environmental effects, and pulling curves and conductance histograms for mechanically-controlled break-junction experiments.

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