Atomic wavefunction initialization in ab initio molecular dynamics using distributed Lanczos

Parallel Computing

Volumn 34, Issue 6-8, 2008, Pages 441-450

  Bekas, C ^a   Curioni, A ^a   Andreoni, W ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Ab initio molecular dynamics; BG L supercomputer; Lanczos; Large scale parallelization

Indexed keywords

COMPUTER SIMULATION LANGUAGES; EIGENVALUES AND EIGENFUNCTIONS; PARALLEL ALGORITHMS; SUPERCOMPUTERS;

ATOMIC WAVEFUNCTION; COLLECTIVE COMMUNICATIONS; SILICON SUPER CELLS;

WAVE FUNCTIONS;

EID: 44349145930     PISSN: 01678191     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.parco.2008.01.005     Document Type: Article

References (12)

1. Bekas C., Saad Y., Tiago M.L., and Chelikowsky J.R. Computing charge densities with partially reorthogonalized Lanczos. Comput. Phys. Commun. 171 3 (2005) 175-186
2. Car R., and Parrinello M. Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett. 55 22 (1985) 2471-2474
3. CPMD. Copyright IBM corporation 1990-2006, copyright MPI für Festkörperforschung Stuttgart, 1997-2001.
4. Demmel J., Dongarra J., van der Geijn R., and Walker D. SCALAPACK: linear algebra software for distributed memory architectures. In: Casavant T.L., Tvrdík P., and Pl'ašil F. (Eds). Parallel Computers: Theory and practice (1995), IEEE Computer Society Press, Los Alamitos, CA 267-282
5. Golub G.H., and Van Loan C.F. Matrix Computations. third ed. (1996), The Johns Hopkins University Press, Baltimore
6. François Gygi, Robert K. Yates, Juergen Lorenz, Erik W. Draeger, Franz Franchetti, Christoph W. Ueberhuber, James C. Sexton, Bronis R. de Supinski, Stefan Kral, John A. Gunnels, Large-scale first-principles molecular dynamics simulations on the BlueGene/L platform using the Qbox code, in: Proceedings of Supercomputing 05, 2005, pp. 24-31.
7. Hohenberg P., and Kohn W. Homogeneous electron gas. Phys. Rev. 136 3B (1965) B864-B871
8. Hutter J., and Curioni A. Car-parinello molecular dynamics on massively parallel computers. Chem. Phys. Chem. 6 (2005) 1788-1793
9. Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 4A (1965) A1133-A1138
10. R.M. Larsen, PROPACK: a software package for the symmetric eigenvalue problem and singular value problems on Lanczos and Lanczos bidiagonalization with partial reorthogonalization, SCCM, Stanford University URL: .
11. Simon H.D. Analysis of the symmetric Lanczos algorithm with reorthogonalization methods. Linear Algebra Appl. 61 (1984) 101-132
12. Teter M.P., Payne M.C., and Allan D.C. Solution of Schrödingers equation for large systems. Phys. Rev. B 40 (1989) 12255-12263