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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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physics.chem-ph2021★ 20 cited

First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states

Augustin Bussy, Jürg Hutter

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of o…