Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory (Q7285073)
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Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory (English)
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25 August 2026
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math.NA
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cond-mat.mtrl-sci
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physics.comp-ph
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Moritz Gubler
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Taejun Park
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Augustin Bussy
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Johannes Laute
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Nicola Marzari
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Iurii Timrov
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Laura Grigori
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We present a randomized block Davidson-type eigensolver that replaces Euclidean orthogonalization with randomized Gram-Schmidt and applies it to plane-wave density-functional theory. This modification changes only the Rayleigh-Ritz step into a definite generalized Hermitian eigenproblem, while preserving true Ritz pairs and interlacing property, outperforming deterministic counterparts beyond $2\times 10^4$ matrix dimensions.
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plane-wave
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density-functional
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eigensolver
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randomized
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block
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