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Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

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npj Computational Materials 2023年第1期9卷 1482-1491页

作者： Bruno Focassio Michelangelo Domina Urvesh Patil adalberto fazzio Stefano Sanvito Federal University of ABC(UFABC) Santo AndréSão Paulo 09210-580Brazil Ilum School of Science CNPEMCampinasSão Paulo 13083-970Brazil School of Physics and CRANN Institute Trinity College DublinDublin 2Ireland

Kohn–Sham density functional theory(KS-DFT)is a powerful method to obtain key materials’properties,but the iterative solution of the KS equations is a numerically intensive task,which limits its application to complex systems.To address this issue,machine learning(ML)models can be used as surrogates to find the ground-state charge density and reduce the computational overheads.We develop a grid-centred structural representation,based on Jacobi and Legendre polynomials combined with a linear regression,to accurately learn the converged DFT charge density.This integrates into a ML pipeline that can return any density-dependent observable,including energy and forces,at the quality of a converged DFT calculation,but at a fraction of the computational cost.Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.

关键词： density charge Legendre

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Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature

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npj Computational Materials 2021年第1期7卷 457-462页

作者： Marcio Costa Gabriel R.Schleder Carlos Mera Acosta Antonio C.M.Padilha Frank Cerasoli Marco Buongiorno Nardelli adalberto fazzio Department of Physics Fluminense Federal UniversityNiteróiRio de JaneiroBrazil Brazilian Nanotechnology National Laboratory(LNNano) CNPEMCampinasBrazil Center for Natural and Human Sciences Federal University of ABCSanto AndréSPBrazil Department of Physics and Department of Chemistry University of North TexasDentonTXUSA

The discovery and realization of topological insulators,a phase of matter which hosts metallic boundary states when the ddimension insulating bulk is confined to(d−1)-dimensions,led to several potential applications.Recently,it was shown that protected topological states can manifest in(d−2)-dimensions,such as hinge and corner states for three-and two-dimensional systems,respectively.These nontrivial materials are named higher-order topological insulators(HOTIs).Here we show a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling.The model demonstrates how a non-zero bulk midgap spin Hall conductivity(SHC)emerges within the HOTI phase.Following this,we performed high-throughput density functional theory calculations to find unknown HOTIs,using the SHC as a criterion.We calculated the SHC of 693 insulators resulting in seven stable two-dimensional HOTIs.Our work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.

关键词： topological insulator conductivity

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