Modeling Materials: Continuum, Atomistic and Multiscale Techniques

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A revisit to atomistic rationale for slip in shape memory alloys (2017, methodology): “The DFT simulations are about finding solutions to bonding electron densities from the Schrödinger equation.”
Machine Learning Force Fields: Construction, Validation, and Outlook (2016, methodology): “ transformation operations, such as translation, rotation or permutation. One such representation with the necessary prerequisites is given below, Vu i (h)= å j6=i ru ij r ij e rij h 2 f d(r ij): (1) Here, r ij is the distance between atoms i and j (jjr j r ijj), while ru ij is a scalar projection”