CUED Publications database

A universal preconditioner for simulating condensed phase materials.

Packwood, D and Kermode, J and Mones, L and Bernstein, N and Woolley, J and Gould, N and Ortner, C and Csányi, G (2016) A universal preconditioner for simulating condensed phase materials. J Chem Phys, 144. p. 164109.

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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.

Item Type: Article
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:32
Last Modified: 02 Mar 2021 07:04
DOI: 10.1063/1.4947024