2024/11/03 by María Camarasa-Gómez, María Camarasa‐Gómez, Daniel Hernangómez‐Pérez +10 · 1 voice · 1 citation
Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Ferrocene Chemistry and Applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.2411.01680
openalex publication_date 2024/11/03 · arxiv published 2024/11/03 · arxiv updated 2024/11/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.