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Moment Tensor Potentials: a class of systematically improvable interatomic potentials (1512.06054v2)

Published 18 Dec 2015 in physics.comp-ph, cond-mat.mtrl-sci, and math.NA

Abstract: Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using interatomic potentials. The present paper considers, from a mathematical point of view, the problem of constructing interatomic potentials that approximate a given quantum-mechanical interaction model. In particular, a new class of systematically improvable potentials is proposed, analyzed, and tested on an existing quantum-mechanical database.

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