Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 180, Issue 7, Pages 1041-1053Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2008.12.023
Keywords
Applications of density-functional theory; Methods of electronic structure calculations
Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/F010974/1]
- Royal Society
- RCUK fellowship program
- Engineering and Physical Sciences Research Council [EP/F032773/1, EP/F038038/1, EP/F010974/1, EP/G055904/1] Funding Source: researchfish
- EPSRC [EP/F032773/1, EP/F010974/1, EP/F038038/1, EP/G055904/1] Funding Source: UKRI
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ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines 'linear scaling', in that the total computational effort scales only linearly with system size, with 'plane-wave' accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods. We present recent progress on improving the performance, and thus in effect the feasible scope and scale, of calculations with ONETEP on parallel computers comprising large clusters of commodity servers. Our recent improvements make calculations of tens of thousands of atoms feasible, even on fewer than 100 cores. Efficient scaling with number of atoms and number of cores is demonstrated Lip to 32,768 atoms on 64 cores. (C) 2008 Elsevier B.V. All rights reserved.
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