Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

Journal of Chemical Physics

Volumn 125, Issue 22, 2006, Pages

  Izmaylov, Artur F ^a   Brothers, Edward N ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SCREENING;

COULOMB CONTRIBUTIONS; DENSITY FUNCTIONAL THEORY; LINEAR SCALING CALCULATION;

TIME VARYING SYSTEMS;

EID: 33845548201     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2404667     Document Type: Article

References (72)

1. P. Otto, Phys. Rev. B 45, 10876 (1992).
2. B. Champagne and J.-M. Andŕ, Int. J. Quantum Chem. 42, 1009 (1992).
3. B. Champagne, J. G. Fripiat, and J.-M. Andŕ, J. Chem. Phys. 96, 8330 (1992).
4. B. Champagne, D. H. Mosley, J. G. Fripiat, and J.-M. Andŕ, Int. J. Quantum Chem. 46, 1 (1993).
5. C. Barbier, J. Delhalle, and J.-M. Andŕ, J. Mol. Struct.: THEOCHEM 188, 299 (1989).
6. K. N. Kudin and G. E. Scuseria, J. Chem. Phys. 113, 7779 (2000).
7. P. Otto, F. L. Gu, and J. Ladik, J. Chem. Phys. 110, 2717 (1999).
8. B. Kirtman, F. L. Gu, and D. M. Bishop, J. Chem. Phys. 113, 1294 (2000).
9. D. Bishop, F. L. Gu, and B. Kirtman, J. Chem. Phys. 114, 7633 (2001).
10. K. Schmidt and M. Springbord, Phys. Chem. Chem. Phys. 1, 1743 (1999).
11. F. L. Gu, D. Bishop, and B. Kirtman, J. Chem. Phys. 115, 10548 (2001).
12. E. N. Brothers, G. E. Scuseria, and K. N. Kudin, J. Chem. Phys. 124, 041101 (2006).
13. E. N. Brothers, K. N. Kudin, G. E. Scuseria, and C. W. Bauschlicher, Jr., Phys. Rev. B 72, 033402 (2005).
14. E. N. Brothers, G. E. Scuseria, and K. N. Kudin, J. Phys. Chem. B 110, 12860 (2006).
15. F. Furche, J. Chem. Phys. 114, 5982 (2001).
16. A. Görling, H. H. Heinze, S. P. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. 110, 2785 (1998).
17. M. A. Watson, P. Salek, P. Macak, and T. Helgaker, J. Chem. Phys. 121, 2915 (2004).
18. C. Yam, S. Yokojima, and G. Chen, Phys. Rev. B 68, 153105 (2003).
19. M. Frisch, M. Head-Gordon, and J. Pople, Chem. Phys. 141, 189 (1990).
20. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
21. M. Feyereisen, J. Nichols, J. Oddershede, and J. Simons, J. Chem. Phys. 96, 2978 (1991).
22. H. Weiss, R. Ahlrichs, and M. Häser, J. Chem. Phys. 99, 1262 (1993).
23. H. Larsen, P. Jørgensen, J. Olsen, and T. Helgaker, J. Chem. Phys. 113, 8908 (2000).
24. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986).
25. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
26. K. N. Kudin, R. Car, and R. Resta, J. Chem. Phys. 122, 134907 (2005).
27. K. N. Kudin and G. E. Scuseria, Phys. Rev. B 61, 16440 (2000).
28. A. F. Izmaylov, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 125, 104103 (2006).
29. E. I. Blount, Solid State Phys. 13, 305 (1962).
30. C. Kittel, Quantentheorie der Festkorper (Oldenburg, Munchen-Wien, 1970).
31. S. Hirata, M. Head-Gordon, and R. J. Bartlett, J. Chem. Phys. 111, 10774 (1999).
32. B. G. Johnson and M. J. Frisch, J. Chem. Phys. 230, 8 (1994).
33. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. S13, 225 (1979).
34. P. Pulay, J. Chem. Phys. 78, 5043 (1983).
35. S. Hirata and S. Iwata, J. Mol. Struct. 451, 121 (1998).
36. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
37. P. Pulay, J. Comput. Chem. 3, 556 (1982).
38. G. E. Scuseria, T. J. Lee, and H. F. Schaefer, Chem. Phys. Lett. 130, 236 (1986).
39. K. N. Kudin, G. E. Scuseria, and E. Cances, J. Chem. Phys. 116, 8255 (2002).
40. G. E. Scuseria, J. Phys. Chem. 103, 4782 (1999).
41. D. L. Strout and G. E. Scuseria, J. Chem. Phys. 102, 8448 (1995).
42. K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 289, 611 (1998).
43. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
44. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
45. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
46. K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 283, 61 (1998).
47. M. Challacombe, C. A. White, and M. Head-Gordon, J. Chem. Phys. 107, 10131 (1997).
48. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
49. J. des Cloizeueaux, Phys. Rev. 135, A685 (1964).
50. J.-M. A. L. Piela, J. G. Fripiat, and J. Delhalle, Chem. Phys. Lett. 77, 143 (1981).
51. H. J. Monkhorst and M. Kertesz, Phys. Rev. B 24, 3015 (1981).
52. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
53. P. Y. Ayala and G. Scuseria, J. Chem. Phys. 110, 3660 (1999).
54. P. Y. Ayala, K. N. Kudin, and G. Scuseria, J. Chem. Phys. 115, 9698 (2001).
55. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
56. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
57. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
58. E. Schwegler and M. Challacombe, J. Chem. Phys. 111, 6223 (1999).
59. C. J. Tymczak, V. T. Weber, E. Schwegler, and M. Challacombe, J. Chem. Phys. 122, 124105 (2005).
60. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
61. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN, Development Version, Revision E.02, Gaussian, Inc., Wallingford CT, 2004.
62. The only exception is the basis set for diamond which was taken from J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
63. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
64. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
65. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
66. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
67. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
68. O. Madelung, Semiconductors-Basic Data (Springer, New York, 1996).
69. B. Champagne, E. A. Perpete, S. J. A. van Gisbergen, E.-J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. 109, 10489 (1998).
70. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College, Orlando, FL, 1976).
71. M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).
72. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).