{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/deep-learning-accelerated-quantum-transport","title":"Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors","arxiv_id":"2411.08800","date":"2024-11-13","proceeding":null,"authors":["Jijie Zou","Zhanghao Zhouyin","Dongying Lin","Linfeng Zhang","Shimin Hou","Qiangqiang Gu"],"abstract":"Quantum transport calculations are essential for understanding and designing nanoelectronic devices, yet the trade-off between accuracy and computational efficiency has long limited their practical applications. We present a general framework that combines the deep learning tight-binding Hamiltonian (DeePTB) approach with the non-equilibrium Green's Function (NEGF) method, enabling efficient quantum transport calculations while maintaining first-principles accuracy. We demonstrate the capabilities of the DeePTB-NEGF framework through two representative applications: comprehensive simulation of break junction systems, where conductance histograms show good agreement with experimental measurements in both metallic contact and single-molecule junction cases; and simulation of carbon nanotube field effect transistors through self-consistent NEGF-Poisson calculations, capturing essential physics including the electrostatic potential and transfer characteristic curves under finite bias conditions. This framework bridges the gap between first-principles accuracy and computational efficiency, providing a powerful tool for high-throughput quantum transport simulations across different scales in nanoelectronics.","url_abs":"https://arxiv.org/abs/2411.08800v2","url_pdf":"https://arxiv.org/pdf/2411.08800v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"deep-learning-accelerated-quantum-transport","repo_url":"https://github.com/deepmodeling/DeePTB","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"computational-efficiency","task_name":"Computational Efficiency"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}