Scaling first-principles plane-wave codes to thousands of processors

Computer Physics Communications

Volumn 169, Issue 1-3, 2005, Pages 449-453

  Canning, A ^a,b   Raczkowski, D ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Density functional theory; Electronic structure; Parallelization

Indexed keywords

BINARY CODES; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; PARALLEL PROCESSING SYSTEMS; PROBABILITY DENSITY FUNCTION;

PARALLEL COMPUTERS; PARALLELIZATION; PLANE-WAVE CODES; PSEUDOPOTENTIAL CODES;

PROGRAM PROCESSORS;

EID: 21244462321     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.03.099     Document Type: Conference Paper

References (11)

1. http://www.top500.org
2. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
3. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
4. L.J. Clarke, I. Štich, and M.C. Payne Comput. Phys. Comm. 72 1992 14
5. J. Wiggs, and H. Jónsson Comput. Phys. Comm. 81 1994 1
6. PARATEC (PARAllel Total Energy Code) http://www.nersc.gov/projects/ paratec/ by B. Pfrommer, D. Raczkowski, A. Canning, S.G. Louie, Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Côté, Y. Yoon, C. Pickard and P. Haynes)
7. M. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
8. D. Raczkowski, C.Y. Fong, P.A. Schultz, R.A. Lippert, and E.B. Stechel Phys. Rev. B 64 2001 155203
9. A. Canning, L.W. Wang, A. Williamson, and A. Zunger J. Comput. Phys. 160 2000 29
10. D. Raczkowski, L.W. Wang, A. Canning, in preparation
11. L. Oliker, A. Canning, J. Carter, J. Shalf, S. Ethier, in: Proceedings of Supercomputing 2004, Pittsburgh, Nov. 2004, submitted for publication