Hostname: page-component-745bb68f8f-lrblm Total loading time: 0 Render date: 2025-01-29T23:38:49.670Z Has data issue: false hasContentIssue false
  • English
  • Français

Large Scale Atomistic Simulations using the Tight Binding Approach

Published online by Cambridge University Press:  10 February 2011

M. Celino ,
F. Cleri ,
L. Colombo ,
M. Rosati ,
V. Rosato  and
J. Tilson
M. Celino
Affiliation:
ENEA, HPCN Project, C.R. “Casaccia”, C.R 2400, 00100 Roma A.D., (Italy)
F. Cleri
Affiliation:
ENEA, Dip. Innovazione, C.R. “Casaccia”, C.P. 2400, 00100 Roma A.D., (Italy)
L. Colombo
Affiliation:
INFM and Dip. di Scienza dei Materiali, Univ. di Milano, via Emanueli 15, 20126 Milano, (Italy)
M. Rosati
Affiliation:
CASPUR, Università “La Sapienza”, P. le A. Moro 5, 00100 Roma, (Italy)
V. Rosato
Affiliation:
ENEA, HPCN Project, C.R. “Casaccia”, C.R 2400, 00100 Roma A.D., (Italy)
J. Tilson
Affiliation:
Mathematics and Computers Division, Argonne National Lab., Argonne, IL 60439, (USA)
Get access

Abstract

Atomistic modelling of Materials Science problems often requires the simulation of systems with an irreducibly-large unit cell, such as amorphous materials, fullerites, or systems containing extended defects, such as dislocations, cracks or grain boundaries. Large-scale simulations with the Tight-Binding approach must face the computational obstacle represented by the O(N3)-scaling of the diagonalization of the Hamiltonian matrix. This bottleneck can be overcome by parallel computing techniques and/or the introduction of faster, O(N)-scaling algorithms. We report the activities performed in the frame of a collaboration among several research groups on the porting of TBMD codes on parallel computers. In particular, we describe the porting of a O(N3) TBMD code on different MIMD computers, with either distributed or shared memory, by using appropriate software tools. Furthermore, preliminary results obtained in the porting of an O(N) TBMD code on an experimental, hybrid MIMD-SIMD computer architecture are reported. The new perspective of using specialized platforms to deal with large-scale TBMD simulation is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 481
Copyright
Copyright © Materials Research Society 1998

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Allen, M.P., Tildeley, D.J., Computer simulations of liquids”, Clarendon Press, Oxford (1987).Google Scholar
2. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
3. Colombo, L. in: Annual Review of Computational Physics IV, edited by Stauffer, D. (World Scientific, Singapore, 1996) p. 147.Google Scholar
4. Colombo, L., Goedecker, S., Phys. Rev. Lett. 73, 122 (1994).Google Scholar
5. Parrinello, M. and Rahman, A., J. Chem. Phys. 72, 2662 (1982);Google Scholar
Nose, S. and Klein, M.L., Mol. Phys., 50 1055–1076 (1983).Google Scholar
6. Goodwin, L., Skinner, A.J., Pettifor, D.G., Europhys. Lett. 9, 701 (1989).Google Scholar
7. Kwon, I., Biswas, R., Wang, C.Z., Ho, K.M., Soukoulis, C.M., Phys. Rev. B 49, 7242 (1994).Google Scholar
8. Codenotti, B., Leoncini, M., Fondamenti di Calcolo Parallelo, Addison-Wesley (1990)Google Scholar
9. For more informations refer to the web page www.enea.it/hpcn/hpcn01e.html Google Scholar
10. For more informations refer to the web page www.qsw.com Google Scholar
11. For more informations see the web page: www.mcs.anl.gov/mpi/index.html Google Scholar
12. Informations: www.emsl.pnl.gov:2080/docs/nwchem/tcgmsg.html Google Scholar
13. For more informations see the web page: www.crpc.rice.edu/HPFF/home.html Google Scholar
14. For more informations see the web page: www.nag.co.uk Google Scholar
15. For more informations see the web page: www.ibm.com Google Scholar
16. Informations: www.emsl.pnl.gov:2080/docs/global/ga.html Google Scholar