GOLLUM:a next-generation simulation tool for electron, thermal and spin transport
Jaime Ferrer,Jaime Ferrer,Colin J. Lambert,Víctor M. García-Suárez,Víctor M. García-Suárez,D. Zs. Manrique,Dávid Visontai,László Oroszlány,R. Rodriguez-Ferradas,Iain Grace,Steven Bailey,Katalin Gillemot,Hatef Sadeghi,Laith A. Algharagholy +13 more
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TLDR
In this article, the authors developed an efficient simulation tool "GOLLUM" for the computation of electrical, spin and thermal transport characteristics of complex nanostructures, which addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years.Abstract:
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.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
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Wannier90 as a community code: new features and applications.
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TL;DR: In this review, theory and experiment are critically compared and this confrontation leads to several important conclusions, including suggestions for extensions of the models towards including dynamic image charges, electron correlations, and polaron formation.
References
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