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- 1
- 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
- 2
- CP2K website, http://cp2k.berlios.de
- 3
- 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
- 4
- HECToR: UK National Supercomputing Service, http://www.hector.ac.uk
- 5
- TOP 500 List - June 2010, http://www.top500.org/list/2010/06/100
- 6
- CSCS Swiss National Computing Centre, http://www.cscs.ch
- 7
- Fourier Transforms for the BlueGene/L Communications Network, H. Jagode, 2006, http://www2.epcc.ed.ac.uk/msc/dissertations/dissertations-0506/hjagode.pdf
- 8
- The Design and Implementation of FFTW3, M. Frigo and S. Johnson, Proceedings of the IEEE 93 (2), 216.23
1 (2005).
- 9
- Generalized gradient approximation made simple. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77 (1996) 3865-68
Iain Bethune
2010-09-14