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20202026
most citedElectronic structure of pristine and Ni-substituted LaFeO from near edge x-ray absorption fine structure experiments and first-principles simulations

36 citations · 130 across the 28 of their papers we have counts for

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math.NA2026

Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory

Moritz Gubler, Taejun Park, Augustin Bussy +4

Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and…