A universal preconditioner for simulating condensed phase materials
- Mathematics Institute, University of Warwick, Coventry CV4 7AL (United Kingdom)
- Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL (United Kingdom)
- Center for Materials Physics and Technology, Naval Research Laboratory, Washington, DC 20375 (United States)
- Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom)
- Scientific Computing Department, STFC-Rutherford Appleton Laboratory Chilton, Oxfordshire OX11 0QX (United Kingdom)
- Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ (United Kingdom)
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.
- OSTI ID:
- 22660870
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 16; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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