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20102026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5.4k across the 14 of their papers we have counts for

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physics.comp-ph2025★ 1 cited

The CP2K Program Package Made Simple

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…

physics.chem-ph2025

Direct unconstrained optimization of excited states in density functional theory

Hanh D. M. Pham, Rustam Z. Khaliullin

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron…