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

Fuente: arXiv
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Bibliographic Details
Main Authors: De Witte, Karel L. K., Braeckevelt, Tom, Bocus, Massimo, Vandenhaute, Sander, Van Speybroeck, Veronique
Format: Preprint
Published: 2026
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