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

20 citations · 20 across the 1 of their papers we have counts for

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2 papers

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…

physics.chem-ph2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…