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20142021
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.5k across the 10 of their papers we have counts for

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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.comp-ph2019★ 8 cited

Accurate Sampling with Noisy Forces from Approximate Computing

Varadarajan Rengaraj, Michael Lass, Christian Plessl +1

In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that th…