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20152026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.7k across the 16 of their papers we have counts for

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Showing 2020Show all

2 papers · 1 filter

physics.comp-ph2020★ 7 cited

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K

Michael Lass, Robert Schade, Thomas D. Kühne +1

Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing…

physics.chem-ph2020★ 4.5k cited

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…