title: A universal preconditioner for simulating condensed phase materials.
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.
authors.affiliation: Mathematics Institute, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: David
authors.initials: D
authors.lastname: Packwood
authors.affiliation: Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: James
authors.initials: J
authors.lastname: Kermode
authors.affiliation: Mathematics Institute, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Letif
authors.initials: L
authors.lastname: Mones
authors.affiliation: Center for Materials Physics and Technology, Naval Research Laboratory, Washington, DC 20375, USA.
authors.forename: Noam
authors.initials: N
authors.lastname: Bernstein
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: John
authors.initials: J
authors.lastname: Woolley
authors.affiliation: Scientific Computing Department, STFC-Rutherford Appleton Laboratory Chilton, Oxfordshire OX11 0QX, United Kingdom.
authors.forename: Nicholas
authors.initials: N
authors.lastname: Gould
authors.affiliation: Mathematics Institute, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Christoph
authors.initials: C
authors.lastname: Ortner
authors.affiliation: Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom.
authors.forename: Gábor
authors.initials: G
authors.lastname: Csányi