ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
نویسندگان
چکیده
منابع مشابه
Reliable first-principles alloy thermodynamics via truncated cluster expansions.
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure calculations and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and effective cluster interactions, the CE is exact if infinite, but is tractable only if truncated. Yet until now a truncation procedure was not well d...
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ژورنال
عنوان ژورنال: Advanced Theory and Simulations
سال: 2019
ISSN: 2513-0390,2513-0390
DOI: 10.1002/adts.201900015