Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions

Xie, Fengyu (ORCID:0000000211691690); Zhong, Peichen (ORCID:0000000319211628); Barroso-Luque, Luis (ORCID:0000000264539545); Ouyang, Bin; Ceder, Gerbrand

doi:10.1016/j.commatsci.2022.112000

DOE OSTI · 1907293

Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions

Xie, Fengyu (ORCID:0000000211691690)·Zhong, Peichen (ORCID:0000000319211628)·Barroso-Luque, Luis (ORCID:0000000264539545)·Ouyang, Bin·Ceder, Gerbrand

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Xie, Fengyu (ORCID:0000000211691690), Zhong, Peichen (ORCID:0000000319211628), Barroso-Luque, Luis (ORCID:0000000264539545), Ouyang, Bin, Ceder, Gerbrand. 2023-02-01. Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions. https://doi.org/10.1016/j.commatsci.2022.112000

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