Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems

Europhysics Letters

Volumn 55, Issue 1, 2001, Pages 52-58

  Bernstein, N ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0035385013     PISSN: 02955075     EISSN: None     Source Type: Journal    
DOI: 10.1209/epl/i2001-00380-5     Document Type: Article

References (39)

1. GORINGE C. M., BOWLER D.R. and HÉRNANDEZ E., Rep. Prog. Phys., 60 (1997) 1447; LEWIS L. J. and N. MOUSSEAU, Comp. Mat. Sci., 12 (1998) 210.
2. GORINGE C. M., BOWLER D.R. and HÉRNANDEZ E., Rep. Prog. Phys., 60 (1997) 1447; LEWIS L. J. and N. MOUSSEAU, Comp. Mat. Sci., 12 (1998) 210.
3. MARKLUND S., Phys. Status Solidi B, 85 (1978) 673.
4. LIU F., MOSTOLLER M., MILMAN V., CHISHOLM M. F. and KAPLAN T., Phys. Rev. B, 51 (1995) 17192.
5. LEHTO N. and ÖBERG S., Phys. Rev. B, 56 (1997) R12706.
6. ABRAHRAM F. F., BROUGHTON J. Q., BERNSTEIN N. and KAXIRAS N., Europhys. Lett., 44 (1998) 783; BROUGHTON J. Q., ABRAHAM F. F., BERNSTEIN N. and KAXIRAS E., Phys. Rev. B, 60 (1999) 2391.
7. ABRAHRAM F. F., BROUGHTON J. Q., BERNSTEIN N. and KAXIRAS N., Europhys. Lett., 44 (1998) 783; BROUGHTON J. Q., ABRAHAM F. F., BERNSTEIN N. and KAXIRAS E., Phys. Rev. B, 60 (1999) 2391.
8. KOHLHOFF S., GUMBSCH P. and FISCHMEISTER H. F., Philos. Mag. A, 64 (1991) 851; GUMBSCH P., J. Mater. Res., 10 (1995) 2897.
9. KOHLHOFF S., GUMBSCH P. and FISCHMEISTER H. F., Philos. Mag. A, 64 (1991) 851; GUMBSCH P., J. Mater. Res., 10 (1995) 2897.
10. ARIAS T. A. and JOANNOPOULOS J. D., Phys. Rev. Lett., 73 (1994) 680;
11. GOEDECKER S., Rev. Mod. Phys., 71 (1999) 1085.
12. PALSER A. H. R. and MANOLOPOULOS D. E., Phys. Rev. B, 58 (1998) 12704.
13. NUNES R. W. and VANDERBILT D., Phys. Rev. B, 50 (1994) 17611.
14. ORDEJÓN P., DRABOLD D. A., MARTIN R. M. and GRUMBACH M. P., Phys. Rev. B, 51 (1995) 1456.
15. GOEDECKER S., Phys. Rev. B, 48 (1993) 17573.
16. MILLAM J. M. and SCUSERIA G. E., J. Chem. Phys., 106 (1997) 5569.
17. STEPHAN W. and DRABOLD D. A., Phys. Rev. B, 57 (1998) 6391.
18. JAYANTHI C. S., WU S. Y., COCKS J., LUO N. S., XIE Z. L., MENON M. and YANG G., Phys. Rev. B, 57 (1998) 3799.
19. NICHOLSON D. M. C. and ZHANG X.-G., Phys. Rev. B, 56 (1997) 12805.
20. BORN M. and OPPENHEIMER R., Ann. Phys., 84 (1927) 457.
21. GOEDECKER S., Phys. Rev. B, 58 (1998) 3501.
22. ISMAIL-BEIGI S. and ARIAS T. A., Phys. Rev. Lett., 82 (1999) 2127.
23. KOHN W., Phys. Rev. Lett., 76 (1996) 3168.
24. PRESS W. H., TEUKOLSKY S. A., VETTERLING W. T. and FLANNERY B. P., Numerical Recipes in C: The Art of Scientific Computing, 2nd edition (Cambridge University Press, Cambridge, UK) 1992, p. 83.
25. BERNSTEIN N. and KAXIRAS E., Phys. Rev. B, 56 (1997) 10488.
26. GROPP W., LUSK E. and SKJELLUM A., Using MPI: Portable Parallel Programming with the Message-Passing Interface (The MIT Press, Cambridge) 1994.
27. HIRTH J. P. and LOTHE J., Theory of Dislocations (McGraw-Hill, New York) 1982.
28. SWOPE W. C., ANDERSEN H. C., BERENS P. H. and WILSON K. R., J. Chem. Phys., 76 (1982) 637.
29. TUCKERMAN M., BERNE B. J. and MARTYNA G. J., J. Chem. Phys., 97 (1992) 1990.
30. SAMUELS J. and ROBERTS S. G., Proc. R. Soc. London, Ser. A, 421 (1989) 1.
31. WEAST R. C. (Editor), CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton) 1986, p. E-102.
32. BIGGER J. R. K., MCINNES D. A., SUTTON A. P., PAYNE M. C., STICH I., KING-SMITH R. D., BIRD D. M. and CLARKE L. J., Phys. Rev. Lett., 69 (1992) 2224.
33. HUANG Y. M., SPENCE J. C. H. and SANKEY O. F., Phys. Rev. Lett., 74 (1995) 3392.
34. NUNES R. W., BENNETTO J. and VANDERBILT D., Phys. Rev. Lett., 77 (1996) 1516.
35. MODESTI S., DHANAK V. R., SANCROTTI M., SANTONI A., PERSSON B. N. J. and TOSATTI E., Phys. Rev. Lett., 73 (1994) 1951.
36. FARBER B. YA., IUNIN YU. L. and NIKITENKO V. I., Phys. Status Solidi A, 97 (1986) 469; NIKITENKO V. I., FARBER B. YA. and IUNIN YU. L., Sov. Phys. JETP, 66 (1987) 738; FARBER B. YA., IUNIN YU. L., NIKITENKO V. I., ORLOV V. I., ALEXANDER H., GOTTSCHALK H. and SPECHT P., Phys. Status Solidi A, 138 (1993) 557.
37. FARBER B. YA., IUNIN YU. L. and NIKITENKO V. I., Phys. Status Solidi A, 97 (1986) 469; NIKITENKO V. I., FARBER B. YA. and IUNIN YU. L., Sov. Phys. JETP, 66 (1987) 738; FARBER B. YA., IUNIN YU. L., NIKITENKO V. I., ORLOV V. I., ALEXANDER H., GOTTSCHALK H. and SPECHT P., Phys. Status Solidi A, 138 (1993) 557.
38. FARBER B. YA., IUNIN YU. L. and NIKITENKO V. I., Phys. Status Solidi A, 97 (1986) 469; NIKITENKO V. I., FARBER B. YA. and IUNIN YU. L., Sov. Phys. JETP, 66 (1987) 738; FARBER B. YA., IUNIN YU. L., NIKITENKO V. I., ORLOV V. I., ALEXANDER H., GOTTSCHALK H. and SPECHT P., Phys. Status Solidi A, 138 (1993) 557.
39. S. M. HU, Mater. Sci. Eng. R: Reports, 13 (1994) 105.