119 citations · 791 across the 52 of their papers we have counts for
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math.NA2021★ 6 cited
Practical error bounds for properties in plane-wave electronic structure calculations
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, an…
math.NA2021★ 11 cited
Multi-center decomposition of molecular densities: a mathematical perspective
Robert Benda, Eric Cancès, Virginie Ehrlacher +1
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus…