Efficient determination of free energies of non-ideal solid solutions via hybrid Monte Carlo simulations

DOI10.1016/j.cpc.2024.109307MaRDI QIDQ6592776

Sandro Scandolo, Zhi Li

Publication date: 26 August 2024

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

thermodynamic integrationfree energyconfigurational entropyhybrid Monte Carlosolid solution

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Statistical mechanics, structure of matter (82-XX)

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