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20092021
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5.1k across the 8 of their papers we have counts for

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cond-mat.mtrl-sci2009★ 53 cited

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Joachim Paier, Cristian V. Diaconu, Gustavo E. Scuseria +3

Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracte…