Repository logo
 

A universal preconditioner for simulating condensed phase materials.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Packwood, David 
Mones, Letif 
Bernstein, Noam 
Woolley, John 

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.

Description

Keywords

cond-mat.mtrl-sci, cond-mat.mtrl-sci, physics.comp-ph

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

144

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/J010847/1)
Engineering and Physical Sciences Research Council (EP/J022012/1)
Engineering and Physical Sciences Research Council (EP/L014742/1)