Moment Tensor Potentials: a class of systematically improvable interatomic potentials

TL;DR

This paper introduces a new class of systematically improvable interatomic potentials called Moment Tensor Potentials, which aim to bridge the accuracy of quantum-mechanical models and the efficiency of classical potentials for large-scale materials simulations.

Contribution

It proposes, analyzes, and tests a novel class of interatomic potentials that can be systematically improved to better approximate quantum-mechanical interactions.

Findings

Successfully tested on quantum-mechanical database

Achieved systematic improvability of potentials

Demonstrated potential for large-scale materials modeling

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.