Vibrational frequencies and intensities of small molecules: All-electron, pseudopotential, and mixed-potential methodologies

Physical Review B - Condensed Matter and Materials Physics

Volumn 58, Issue 4, 1998, Pages 1786-1793

  Briley, Arlin ^a   Pederson, Mark R ^b  

^a CENTRAL MICHIGAN UNIVERSITY   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001508734     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.1786     Document Type: Article

References (64)

1. M. L. Cohen and V. Heine, Solid State Phys. 24, 37 (1970).
2. W. E. Pickett, Comput. Phys. Rep. 9, 116 (1989).
3. J. R. Chelikowsky and M. L. Cohen, in Handbook on Semiconductors, edited by P. T. Landsberg (Elsevier, Amsterdam, 1992), Vol. 1, p. 59.
4. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
5. E. E. Lafon and C. C. Lin, Phys. Rev. 152, 579 (1966).
6. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990).
7. K. A. Jackson and M. R. Pederson, Phys. Rev. B 42, 3276 (1990).
8. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981).
9. O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
10. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
11. G. A. Baraff and M. Schlüter, Phys. Rev. Lett. 41, 892 (1978).
12. J. Bernholc and S. T. Pantelides, Phys. Rev. B 18, 1780 (1978).
13. J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. B 21, 3545 (1980).
14. Phys. Rev. BD. Vanderbilt and S. G. Louie, 30, 6118 (1984).
15. Phys. Rev. BJ. R. Chelikowsky and S. G. Louie, 29, 3470 (1984).
16. Phys. Rev. BC. T. Chan, D. Vanderbilt, and S. G. Louie, 33, 2455 (1986).
17. Phys. Rev. BR. W. Jansen and O. F. Sankey, 36, 6520 (1987).
18. Phys. Rev. BP. J. Feibelman, 35, 2626 (1987).
19. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).
20. O. F. Sankey, D. A. Drabold, and G. B. Adams, Bull. Am. Phys. Soc. 36, 924 (1991).
21. R. Jones and A. Sayyash, J. Phys. C 19, L653 (1986).
22. J. Phys. CR. Jones, 21, 5735 (1988).
23. R. JonesMol. Simul. 4, 113 (1989).
24. S. G. Louie, K. M. Ho, and M. L. Cohen, Phys. Rev. Lett. 41, 580 (1978).
25. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
26. Phys. Rev. BN. TroullierJ. L. Martins43, 8861 (1991).
27. D. Vanderbilt, Phys. Rev. B 41, R7892 (1990).
28. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
29. F. Gygi, Europhys. Lett. 19, 617 (1992).
30. F. GygiPhys. Rev. B 51, 11 190 (1995).
31. D. R. Hamann, Phys. Rev. B 51, 7337 (1995).
32. F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995).
33. A. Devenyi, K. Cho, T. A. Arias, and J. D. Joannopoulos, Phys. Rev. B 49, 13 373 (1994).
34. N. A. Modine, G. Zumbach, and E. Kaxiras, Phys. Rev. B 55, 10 289 (1997).
35. G. Zumbach and N. A. Modine, Solid State Commun. 99, 57 (1996).
36. J. R. Chelikowsky, N. Troullier, and K. Wu, Phys. Rev. B 49, 11 355 (1994).
37. J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad, Phys. Rev. B 53, 12 071 (1996).
38. X. D. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Commun. 96, 231 (1995).
39. X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Phys. Rev. B 50, R12 234 (1994).
40. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 52, R5471 (1995).
41. D. R. Hamann, Phys. Rev. Lett. 42, 662 (1979).
42. D. V. Porezag and M. R. Pederson, Phys. Rev. B 54, 7830 (1996).
43. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
44. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937).
45. R. P. Feynman, Phys. Rev. 56, 340 (1939).
46. P. Pulay, Mol. Phys. 17, 197 (1969).
47. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
48. V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975).
49. Zh. Vychisl. Mat. Mat. Fiz.V. I. Lebedev, 16, 293 (1976).
50. A. H. Stroud, Approximate Calculations of Multiple Integrals (Prentice-Hall, Englewood Cliffs, NJ, 1971).
51. A. A. Quong, M. R. Pederson, and J. L. Feldman, Solid State Commun. 87, 535 (1993).
52. M. R. Pederson, K. A. Jackson, D. V. Porezag, Z. Hajnal, and Th. Frauenheim, Phys. Rev. B 54, 2863 (1996).
53. D. V. Porezag (unpublished).
54. K. A. Jackson, M. R. Pederson, D. V. Porezag, Z. Hajnal, and Th. Frauenheim, Phys. Rev. B 55, 2549 (1997).
55. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
56. R. Fournier, S. B. Sinnot, and A. E. DePristo, J. Chem. Phys. 97, 4149 (1992).
57. I. Vasiliev, S. Ogut, and J. Chelikowsky, Phys. Rev. Lett. 78, 4805 (1997).
58. A. Sieck, D. Porezag, Th. Frauenheim, M. R. Pederson, and K. Jackson, Phys. Rev. A 56, 4890 (1997).
59. D. C. Patton, D. V. Porezag, and M. R. Pederson, Phys. Rev. B 55, 7454 (1997).
60. T. Leininger, A. Nicklass, W. Kuchle, H. Stoll, M. Dolg, and A. Bergner, Chem. Phys. Lett. 255, 274 (1996).
61. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
62. D. Porezag, M. R. Pederson, and A. Y. Liu (unpublished).
63. A. Redondo, W. A. Goddard, III, and T. C. McGill, Phys. Rev. B 15, 5038 (1977).
64. C. F. Melius and W. A. Goddard III, Phys. Rev. A 10, 1528 (1974).