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20202024
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.5k across the 3 of their papers we have counts for

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physics.chem-ph2024★ 13 cited

A general framework for active space embedding methods: applications in quantum computing

Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin +2

We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and envi…