Molecular dynamics with quantum forces: Vibrational spectra of localized systems

Physical Review B - Condensed Matter and Materials Physics

Volumn 53, Issue 18, 1996, Pages 12071-12079

  Chelikowsky, James R ^a   Jing, Xiaodun ^a   Wu, K ^a   Saad, Y ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001664990     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.53.12071     Document Type: Article

References (42)

1. Quantum Theory of Real Materials, edited by J.R. Chelikowsky and S.G. Louie (Kluwer, Dordrecht, 1996).
2. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
3. R. Car and M. Parrinello, Phys. Rev. Lett. 60, 204 (1988).
4. R.M. Wentzcovitch and J.L. Martins, Solid State Commun. 78, 831 (1991).
5. D.M. Bylander and L. Kleinman, Phys. Rev. B 45, 9663 (1992).
6. T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. B 45, 1538 (1992).
7. N. Binggeli, J.L. Martins and J.R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992).
8. J.R. Chelikowsky, N. Troullier and N. Binggeli, Phys. Rev. 49, 114 (1994).
9. J.R. Chelikowsky and M.L. Cohen, in Handbook on Semiconductors, edited by P.T. Landsberg (Elsevier, Amsterdam, 1992), Vol. 1, Chap. 3, p. 59.
10. E.L. Briggs, D.J. Sullivan and J. Bernholc, Phys. Rev. B 52, R5471 (1995).
11. F. Gygi, Phys. Rev. B 48, 11t692 (1993).
12. F. Gygi, Phys. Rev. B 51, 11t190 (1995).
13. F. Gygi and G. Galli, Phys. Rev. Bibid. 52, R2229 (1995);S. Wei and M.Y. Chou, Phys. Rev. Lett. (to be published).
14. D.R. Hamann, Phys. Rev. B 51, 7337 (1995).
15. K. Cho, T.A. Arias, J.D. Joannopoulos and P.K. Lam, Phys. Rev. Lett. 71, 1808 (1994).
16. T. Hoshi, M. Arai and T. Fujiwara, Phys. Rev. B 52, R5459 (1995);G. Zumbach, N.A. Modine, and E. Kaxiras (unpublished).
17. A.P. Seitsonen, M.J. Puska and R.M. Nieminen, Phys. Rev. 51, 14t057 (1995).
18. F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995).
19. X. Jing, N. Troullier, J.R. Chelikowsky, K. Wu and Y. Saad, Solid State Commun. 96, 231 (1995).
20. P. Pulay, Mol. Phys. 17, 197 (1969).
21. F. Gygi, Phys. Rev. B 51, 11t190 (1995).
22. F. Gygi, Phys. Rev. B 48, 11t692 (1993).
23. R.P. Feynman, Phys. Rev. 56, 340 (1939).
24. J.R. Chelikowsky, N. Troullier, K. Wu and Y. Saad, Phys. Rev. B 50, 11t355 (1994).
25. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
26. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
27. C.T. Chan, K.P. Bohnen and K.M. Ho, Phys. Rev. B 47, 4771 (1993).
28. X. Jing, N. Troullier, D. Dean, J.R. Chelikowsky, N. Binggeli, K. Wu and Y. Saad, Phys. Rev. B 50, 12t234 (1994).
29. B. Fornberg and D. Sloan, in Acta Numerica 1994, edited by A. Iserles (Cambridge University Press, Cambridge, 1994), pp. 203-267.
30. D.G. Anderson, J. Assoc. Comp. Mach. 12, 547 (1965).
31. B.N. Parlett and Y. Saad, Lin. Alg. Appl. 88/89, 575 (1987).
32. Y. Saad, Numerical Methods for Large Eigenvalue Problems (Halstead, New York, 1992).
33. J.M. Ortega, Introduction to Parallel and Vector Solutions of Linear Systems (Manchester University Press, Manchester, England, 1992).
34. G. Bachelet, D.R. Hamann, M. Schlüter, Phys. Rev. B 26, 4199 (1982).
35. F. Gygi (private communication).
36. J.R. Thomas, B.J. DeLeeuw, A. Vacek, T.D. Crawford, Y. Yamaguchi and H.F. Schaefer III, J. Chem. Phys. 99, 403 (1993).
37. L. Pauling, Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, 1960).
38. E.C. Honea, A. Ogura, C.A. Murray, Krishnan Raghavacharl, W.O. Sprenger, M.F. Jarrold and W.L. Brown, Nature (London) 366, 42 (1993).
39. D.M. Deaven and K.M. Ho, Phys. Rev. Lett. 75, 288 (1995).
40. N. Binggeli, J.L. Martins and J.R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992).
41. R. Fournier, S.B. Sinnott and A.E. DePristo, J. Chem. Phys. 97, 4149 (1992).
42. C.M. Rohlfing and K. Raghavachari, J. Chem. Phys. 96, 2114 (1992).