A universal preconditioner for simulating condensed phase materials

TL;DR

This paper presents a universal sparse preconditioner that significantly accelerates geometry optimization and saddle point searches in atomic simulations across various materials, improving efficiency especially for larger systems.

Contribution

The authors introduce a simple, universal preconditioner based on neighbourhood structure that enhances computational efficiency in atomic simulations for diverse materials.

Findings

Speedups of a factor of two or more for small systems

Efficiency gains grow with system size

Applicable to both electronic structure models and empirical potentials

Abstract

We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes.