A universal preconditioner for simulating condensed phase materials

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Persistent URL	http://purl.org/net/epubs/work/24204870
Record Status	Checked
Record Id	24204870
Title	A universal preconditioner for simulating condensed phase materials
Contributors	D Packwood (Warwick U.), JR Kermode (Warwick U.), L Mones (Cambridge U.), N Bernstein (Naval Research Laboratory, Washington), J Woolley (Warwick U.), NIM Gould (STFC Rutherford Appleton Lab.), C Ortner (Warwick U.), G Csanyi (Cambridge U.)
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 effciency 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.
Organisation	STFC , SCI-COMP , SCI-COMP-CM
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Related Research Object(s):	25432425
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Preprint	RAL Preprints RAL-P-2016-002, J Chem Phys 2016.		RAL-P-2016-002.pdf	2016