Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

DOI10.1016/J.CPC.2023.108674OpenAlexW4317612142MaRDI QIDQ2692451

Aidan P. Thompson, Germain Clavier

Publication date: 21 March 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2023.108674

zbMATH Keywords

molecular simulationelastic constantsstress-stress fluctuations

Mathematics Subject Classification ID

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

Uses Software

• LAMMPS

Cites Work

• Free energy calculations by molecular simulations of deformed polymer glasses

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