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20202026
most citedDeep learning tight-binding approach for large-scale electronic simulations at finite temperatures with accuracy

53 citations · 56 across the 5 of their papers we have counts for

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physics.chem-ph2026

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves

Yike Huang, Zuxin Jin, Linfeng Zhang +3

To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncat…