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20172026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.6k across the 7 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…