118 citations · 284 across the 26 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…
cond-mat.mtrl-sci2021★ 9 cited
A robust and efficient line search for self-consistent field iterations
Michael F. Herbst, Antoine Levitt
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatical…
math.AP2021★ 1 cited
Finite-size effects in response functions of molecular systems
Mi-Song Dupuy, Antoine Levitt
We consider an electron in a localized potential submitted to a weak external, timedependent field. In the linear response regime, the response function can be computed using Kubo'…