Affiliation:
1. Department of Physical Chemistry School of Chemistry and The Sackler Centre for Computational Molecular and Materials Science The Raymond and Beverly Sackler Faculty of Exact Sciences Tel Aviv University Tel Aviv 6997801 Israel
2. Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth 7610001 Israel
Abstract
AbstractThe driven Liouville von Neumann approach is a method to computationally explore electron dynamics and transport in nanoscale systems. It does so by imposing open boundary conditions on finite atomistic model systems, which drive them out of equilibrium. The approach is compatible with any underlying electronic structure treatment that can be phrased in terms of a single‐particle framework, ranging from simple tight‐binding descriptions to state‐of‐the‐art density functional theory treatments of the interacting system. In this perspective, we motivate the approach, discuss its theoretical foundations, explain its essential elements, overview recent extensions and applications, and present remaining challenges and opportunities.
Cited by
3 articles.
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