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20082026
most citedAdaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

199 citations · 253 across the 5 of their papers we have counts for

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cond-mat.mtrl-sci2026

Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning

Suyang Zhong, Boying Huang, Pengwei Xu +6

Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy…

cond-mat.mtrl-sci2008★ 31 cited

Multipole Representation of the Fermi Operator with Application to the Electronic Structure Analysis of Metallic Systems

Lin Lin, Jianfeng Lu, Roberto Car +1

We propose a multipole representation of the Fermi-Dirac function and the Fermi operator, and use this representation to develop algorithms for electronic structure analysis of met…