Free energy calculation and ghost force correction for hot‐QC

DOI10.1002/nme.7066OpenAlexW4283736038WikidataQ114235344 ScholiaQ114235344MaRDI QIDQ6071442

Unnamed Author, Woo Kyun Kim, Unnamed Author, Ellad B. Tadmor

Publication date: 23 November 2023

Published in: International Journal for Numerical Methods in Engineering (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1002/nme.7066

zbMATH Keywords

free energyquasicontinuumatomistic and continuum coupling

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60) Quantum equilibrium statistical mechanics (general) (82B10) Computational molecular dynamics in statistical mechanics (82M37)

Cites Work

• Unnamed Item
• Hyper-QC: An accelerated finite-temperature quasicontinuum method using hyperdynamics
• Fast parallel algorithms for short-range molecular dynamics
• An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
• Modeling Materials
• Splitting for Dissipative Particle Dynamics
• On the Effect of Ghost Force in the Quasicontinuum Method: Dynamic Problems in One Dimension

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