Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure

Abstract The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to substantially lower computational costs tha...

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Auteurs principaux: Zifeng Wang, Shizhuo Ye, Hao Wang, Jin He, Qijun Huang, Sheng Chang
Format: article
Langue:EN
Publié: Nature Portfolio 2021
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Accès en ligne:https://doaj.org/article/5828919a2b55495b889aabfc55773a47
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