Author

Moritz Gubler

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Preprint Aug 2026

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

Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and the number of target states. We present a randomized block Davidson-type eigensolver that replaces Euclidean orthogonalization with randomi...

Moritz Gubler, Taejun Park, Augustin Bussy et al. · 1 citation