Proper Orthogonal Descriptors for Multi-element Chemical Systems

TL;DR

This paper introduces proper orthogonal descriptors for multi-element chemical systems, enabling efficient and accurate interatomic potentials by decomposing parametrized potentials into orthogonal basis functions.

Contribution

The paper presents a novel approach using proper orthogonal decomposition to construct multi-element descriptors for interatomic potentials, improving efficiency and accuracy.

Findings

Demonstrated on indium phosphide and titanium dioxide.

Compared favorably with SNAP and ACE potentials.

Developed an efficient algorithm for energy and force computation.

Abstract

We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of parametrized potentials which are functions of atom positions, atom types, and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials {as a linear combination} of orthogonal basis functions. The orthogonal basis functions are used to construct proper orthogonal descriptors based on the elements of atoms, thus leading to multi-element descriptors. We compose the multi-element proper orthogonal descriptors to develop linear and quadratic interatomic potentials. We devise an algorithm to efficiently compute the total energy and forces of the interatomic potentials constructed from the proper orthogonal descriptors. The potentials are demonstrated for indium phosphide and titanium dioxide in comparison with the spectral neighbor analysis potential (SNAP) and atomic cluster expansion (ACE) potentials.