most citedGenerating coupled cluster code for modern distributed memory tensor software

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cond-mat.mtrl-sci2026

Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations

Johann Pototschnig, Franz Pöschel, Jürg Hutter +1

We implement the machine-learned Skala exchange-correlation (XC) functional natively in CP2K using its Gaussian and plane-wave (GPW) and Gaussian and augmented-plane-wave (GAPW) me…