Cluster expansion toward nonlinear modeling and classification

A quantitative first-principles description of complex substitutional materials such as alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum mechanical problem. Therefore, materials properties must be modeled. The cluster expansion (CE...

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Bibliographic Details
Main Authors: Adrian Stroth, Claudia Draxl, Santiago Rigamonti
Format: Article
Language:English
Published: American Physical Society 2025-07-01
Series:Physical Review Research
Online Access:http://doi.org/10.1103/68lv-86k6
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