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- CP2K website - Open Source Molecular Dynamics, http://www.cp2k.org
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- QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassasing and J. Hutter, Comp. Phys. Comm. 167 (2005) 103-128
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- Improving the performance of CP2K on HECToR: A dCSE Project, Iain Bethune, 2009, http://www.hector.ac.uk/cse/distributedcse/reports/cp2k/cp2k_final_report.pdf
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- Improving the scalability of CP2K on multi-core systems: A dCSE Project, Iain Bethune, 2010, http://www.hector.ac.uk/cse/distributedcse/reports/cp2k02/cp2k02_final_report.pdf
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- U. Borstnik, J. VandeVondele and J. Hutter, In preparation, 2012.
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- Linear scaling self-consistent field calculations with millions of atoms in the condensed phase. J. VandeVondele, U. Borstnik and J. Hutter, In preparation, 2012
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- HECToR: UK National Supercomputing Service, http://www.hector.ac.uk
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- Cannon, L. E. Ph.D. thesis, 1969, AAI7010025
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- Separable dual-space Gaussian pseudopotentials. Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). http://dx.doi.org/10.1103/PhysRevB.54.1703
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- Generalized gradient approximation made simple. Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). http://dx.doi.org/10.1103/PhysRevLett.77.3865
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- Efficient Implemention of Sorting on Multi-Core SIMD CPU Architecture, Chhugani et al, Intel Research, http://pcl.intel-research.net/publications/sorting_vldb08.pdf
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- A Benchmark Parallel Sort for Shared Memory Multiprocessors. R. Francis and I. Mathieson, IEEE Transactions on Computers, 37:1619-1626, 1988.
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- Optimising the DBCSR GPU implementation, J. Chetty, 2011, http://www.epcc.ed.ac.uk/wp-content/uploads/2011/11/JayChetty.pdf
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- Million Atom KS-DFT with CP2K, I. Bethune, A. Carter, X. Guo and P. Korosoglou, 2011, http://prace-portal.cscs.ch/uploads/tx_pracetmo/CP2K.pdf
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- Mixed-mode MPI/OpenMP for the CP2K User Community, I. Bethune, A. Carter, K. Stratford, P. Korosoglou and M-F. Iozzi, 2012, In preparation
Iain Bethune
2012-01-17