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Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS

In atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE) and its implementation within the open-source code LAMMPS is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for performance.

preprint2020arXivOpen access
Julien GuénoléWolfram G. NöhringAviral VaidFrédéric HoulléZhuocheng XieAruna PrakashErik Bitzek
cond-mat.mtrl-sciphysics.comp-ph
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Open access7 authors2 topics
Imported metadata coverageMissing code, dataset, citation and institution fields are tracked without dominating the paper.Details
Citations: 0Reviews: 0Saves: 0Code: not linkedDataset: not linkedInstitutions: 0

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Julien GuénoléWolfram G. NöhringAviral VaidFrédéric HoulléZhuocheng XieAruna PrakashErik Bitzek

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