Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

<jats:title>Abstract</jats:title><jats:p>Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often...

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Bibliographic Details
Main Authors: Damewood, James, Schwalbe-Koda, Daniel, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: Springer Science and Business Media LLC 2022
Online Access:https://hdl.handle.net/1721.1/142525