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@locksphere0
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Computer simulations of alloys’ properties often require calculations in a large space of configurations in a supercell of the crystal structure. A common approach is to map density functional theory results into a simplified interaction model using so-called cluster expansions, which are linear on the cluster correlation functions. Alternative […] View
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Pedersen Jefferson posted an update 6 months, 4 weeks ago
Computer simulations of alloys’ properties often require calculations in a large space of configurations in a supercell of the crystal structure. A common approach is to map density functional theory results into a simplified interaction model using so-called cluster expansions, which are linear on the cluster correlation functions. Alternative…[Read more]
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Pedersen Jefferson became a registered member 6 months, 4 weeks ago
