Moment Tensor Potentials: a class of systematically improvable interatomic potentials

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.

22 pages; method re-implemented, numerical experiments updated, exposition improved, typos corrected

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