Molecular Transport
Fuente:
arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866909376428638208 |
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| author | Camarasa-Gómez, María Hernangómez-Pérez, Daniel Wilhelm, Jan Bagrets, Alexej Evers, Ferdinand |
| author_facet | Camarasa-Gómez, María Hernangómez-Pérez, Daniel Wilhelm, Jan Bagrets, Alexej Evers, Ferdinand |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_01680 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Molecular Transport Camarasa-Gómez, María Hernangómez-Pérez, Daniel Wilhelm, Jan Bagrets, Alexej Evers, Ferdinand Mesoscale and Nanoscale Physics Chemical Physics 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. |
| title | Molecular Transport |
| topic | Mesoscale and Nanoscale Physics Chemical Physics |
| url | https://arxiv.org/abs/2411.01680 |