show less
show more
@locksphere0
20
Beans
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
-
Pedersen Jefferson posted an update 1 year, 1 month 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]
-
Pedersen Jefferson became a registered member 1 year, 1 month ago
