First-principle device simulation

2016 Fiscal Year Final Research Report

• Project/Area Number: 15H06889
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Computational science
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: Buerkle Marius 国立研究開発法人産業技術総合研究所, 材料・化学領域 機能材料コンピュテーショナルデ ザイン研究センター, 研究員 (00756661)
• Project Period (FY): 2015-08-28 – 2017-03-31
• Keywords: Device simulations / DFT / Green's functions / Quantum transport

Outline of Final Research Achievements

Nonequilibrium green’s function (NEGF) were combined with order-N first principles calculations to study the electronic and phononic at an atomistic level using large scale simulations. We studied conducting polymers, metallic devices, and hybrid systems. We aim to study materials with channels materials in the micron regime and nano-structured systems. The method has been optimised for high performance computing (HPC).

Free Research Field

Physics