Introducing k-point parallelism into VASP |
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Authors: | Asimina Maniopoulou Erlend RM Davidson Ricardo Grau-Crespo Aron Walsh Ian J Bush C Richard A Catlow Scott M Woodley |
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Affiliation: | 1. Numerical Algorithms Group Ltd, Wilkinson House, Jordan Hill Road, Oxford OX2 8DR, UK;2. London Centre for Nanotechnology, University College London, London WC1E 6BT, UK;3. University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK;4. Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK |
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Abstract: | For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn–Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence electrons and pseudopotentials to obviate the representation of core states. One of the best known and widely used software for performing this type of calculation is the Vienna Ab initio Simulation Package, VASP, which currently offers a parallelisation strategy based on the distribution of bands and plane wave coefficients over the machine processors. We report here an improved parallelisation strategy that also distributes the k-point sampling workload over different processors, allowing much better scalability for massively parallel computers. As a result, some difficult problems requiring large k-point sampling become tractable in current computing facilities. We showcase three important applications: dielectric function of epitaxially strained indium oxide, solution energies of tetravalent dopants in metallic VO2, and hydrogen on graphene. |
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