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20122026
most citedError estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals

563 citations · 1.2k across the 12 of their papers we have counts for

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physics.comp-ph2026

A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids

Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus +2

Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmo…