The complexity of current ab initio quantum-mechanical calculations of the total energy of given distributions of atoms on a periodic lattice often limits explorations to just a few configurations. We show how such a small number of calculations can be used instead to compute the interaction energies of a generalized Ising model, which then readily provides predicted energies of many more interesting configurations. This is illustrated for AlAs/GaAs systems.
Predicting structural energies of atomic lattices / MAGRI, Rita; J. E., BERNARD; A., ZUNGER. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 43:(1991), pp. 1593-1597.
Predicting structural energies of atomic lattices
MAGRI, Rita;
1991
Abstract
The complexity of current ab initio quantum-mechanical calculations of the total energy of given distributions of atoms on a periodic lattice often limits explorations to just a few configurations. We show how such a small number of calculations can be used instead to compute the interaction energies of a generalized Ising model, which then readily provides predicted energies of many more interesting configurations. This is illustrated for AlAs/GaAs systems.
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