Moment Tensor Potentials: a class of systematically improvable interatomic potentials
For computational materials science, this provides a mathematically rigorous framework for constructing interatomic potentials that can be systematically improved, addressing the trade-off between accuracy and computational cost.
The paper proposes a new class of systematically improvable interatomic potentials (Moment Tensor Potentials) that approximate quantum-mechanical interactions, and demonstrates their accuracy on an existing database.
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.