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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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physics.chem-ph2026

Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation

Konstantin Tamoev, Robert Schade, Thomas D. Kühne

Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluat…

cond-mat.mtrl-sci2026

The CP-PAW code package for first-principles calculations from a user's perspective

Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5

CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…