Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport.

ABSTRACT: While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial for the fundamental understanding and practical calculations of quantum transport processes. Herein, introducing a micro-canonical picture that maps the finite-bias quantum transport process to a drain-to-source or multi-electrode optical excitation, the multi-space constrained-search density functional theory (MS-DFT) formalism for first-principles electronic structure and quantum transport calculations is developed. Performing MS-DFT calculations for the benzenedithiolate single-molecule junction, it is shown that MS-DFT and standard DFT

SUBMITTER: Lee J 

PROVIDER: S-EPMC7435256 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature