-
- 1
- CP2K website, http://cp2k.berlios.de
- 2
- Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, M. Krack, F. Mohamed, M.Parrinello, T. Chassaing and J. Hutter, Comp. Phys. Comm. 167, 103 (2005)
- 3
- HECToR website, http://www.hector.ac.uk
- 4
- Libint website,
http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
- 5
- Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, J.VandeVondele and J. Hutter, J. Chem. Phys. 127, 114105 (2007)
- 6
- An efficient 3-dim FFT for plane wave electronic structure calculations on massively parrallel machines composed of multiprocessor nodes, S. Goedecker, M. Boulet and T. Deutsch, http://pages.unibas.ch/comphys/comphys/SOFTWARE/FFT/fft.ps
- 7
- The Design and Implementation of FFTW3, M. Frigo and S. Johnson, Proceedings of the IEEE 93 (2), 216.231 (2005).
- 8
- Intel
MPI Benchmarks 3.2, http://software.intel.com/en-us/articles/intel-mpi-benchmarks/
