Year: 2024
Type: preprint
Abstract: Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in other areas of condensed matter physics. Over the past decades, these systems have revealed a wide range of remarkable quantum phenomena, including quantum interference, non-equilibrium spin-crossover, diode-like behavior, or chiral-induced spin selectivity, among many others. To develop a detailed understanding, it turned out essential to have available ab initio-based tools for accurately describing quantum transport in such systems. They need to be capable of capturing the intricate electronic structure of molecules, sometimes in the presence of electron-electron or electron-phonon interactions, in out-of-equilibrium environments. Such tools are indispensable also for experimentally observed phenomena explained in terms of parametrized tight-binding models for the quantum transport problem. While FHI-aims also offers specialized transport routines, e.g. for chemically functionalized nanotubes or nanotube networks, our focus in this section is on the AITRANSS package designed for simulations of single-molecule transport. AITRANSS is an independent post-processing tool that combined with FHI-aims enables the calculation of electronic transport properties, as well as atom-projected density of states, spin properties and the simulation of scanning tunneling microscope images in molecular junctions. Pilot versions of the code extend some of these capabilities to non-linear transport in the applied bias, with plans to include these features in future releases of the package.
Source: arXiv (Cornell University)
Institutions: University of Regensburg, Karlsruhe Institute of Technology
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Awards: G1106303309, G2006448158, G2184176395, G3480869486, Rechnercluster, G4911582576, Quantensimulationen ultraschneller Exzitonendynamik mit atomarer Auflösung, G5857724566, G7084143925, SFB 1277: Emergente relativistische Effekte in der Kondensierten Materie: Von grundlegenden Aspekten zu elektronischer Funktionalität, GRK 2905: Ultraschnelle Nanoskopie: von EinteilchenDynamik zu kooperativen Prozessen
OpenAlex ID: W4404352827