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• W2254069887 abstract "For alloy thermodynamics, we obtain unique, physical effective cluster interactions (ECI) from truncated cluster expansions (CE) via subspace-projection from a complete configurational Hilbert space; structures form a (sub)space spanned by a locally complete set of cluster functions. Subspace-projection is extended using Fractional Factorial Design with subspace augmentation to remove systematically the ECI linear dependencies due to excluded cluster functions - controlling convergence and bias error, with a dramatic reduction in the number of structural energies needed. No statistical fitting is required. We illustrate the formalism for a simple Hamiltonian and Ag-Au alloys using density-functional theory." @default.
• W2254069887 created "2016-06-24" @default.
• W2254069887 creator A5047700735 @default.
• W2254069887 creator A5065572725 @default.
• W2254069887 date "2014-01-01" @default.
• W2254069887 modified "2023-09-27" @default.
• W2254069887 title "Unique Truncated Cluster Expansions for Materials Design via Subspace Projection and Fractional Factorial Design" @default.
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• W2254069887 hasPublicationYear "2014" @default.
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