MPEA composition space is combinatorically vast, sufficient exploration of the space is intractable using conventional brute-force approaches. In the case of this work, thetruth modelfor both ductility objectives is the DFT-based Korringa–Kohn–Rostoker Green’s function (DFT-KKR-CPA) method, as ...
– 46 – Finally, we perform the check that our method of expanding and resuming preserves the requirement that Trρ → 1 as n → 1. From equation (A.21), we can read off the form of the reduced density matrix ∞ Trρn = Gk (n)lk− c(n−1) 3 k=even m × a1,...,aM...
21 The supercell method combined with the concept of SQS has the very important advantage that explicit local lattice distortions within the SQS supercell are possible. On the other hand, the CPA method can mimic the perfect chemical disorder within one primitive cell. In this work, we need to...
The entropy value obtained in Equation (8) is negative when the length of the interval is <1. 2.2.2. Spectral Entropy In 1992, Kapur et al. [49] proposed spectral entropy (SpEn) that uses the power spectral density 𝑃̂(𝑓) obtained from the Fourier transformation method [50]. The...
Combinatoric measures of entropy capture the complexity of a graph but rely upon the calculation of its independent sets, or collections of non-adjacent vertices. This decomposition of the vertex set is a known NP-Complete problem and for most real world graphs is an inaccessible calculation. Rece...