Hybrid functionals with local range separation

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Krukau, Aliaksandr V ^a   Scuseria, Gustavo E ^a   Perdew, John P ^b   Savin, Andreas ^c  

^a RICE UNIVERSITY   (United States)

^b Tulane University   (United States)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ISOMERS; PROBABILITY DENSITY FUNCTION; SEPARATION;

ELECTRONIC STRUCTURES; HARTREE-FOCK; HIGH-DENSITY; HYBRID FUNCTIONALS; NON LOCAL; NOVEL METHODS; SCREENING FUNCTIONS; SCREENING PARAMETERS;

DENSITY FUNCTIONAL THEORY;

EID: 52949121365     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2978377     Document Type: Article

References (63)

1. D. Pines, Elementary Excitations in Solids (Perseus Books, Reading, MA, 1999).
2. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
3. D. M. Bylander and L. Kleinman, Phys. Rev. B 41, 7868 (1990).
4. A. Seidl, A. Görling, P. Vögl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996).
5. H. Stoll and A. Savin, Density Functional Methods in Physics (Plenum, New York, 1985), p. 177.
6. H.-J. Flad and A. Savin, Int. J. Quantum Chem. 56, 327 (1995).
7. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory (Elsevier, B. V., New York, 1996).
8. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001).
9. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006).
10. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
11. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
12. O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 126, 154109 (2007).
13. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 10.1063/1.1564060 118, 8207 (2003); J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906(E) (2006).
14. J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004).
15. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
16. H. J. Monkhorst, Phys. Rev. B 20, 1504 (1979).
17. J. Delhalle and J.-L. Calais, Phys. Rev. B 35, 9460 (1987).
18. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
19. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005).
20. J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. B 74, 073101 (2006).
21. P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, J. Chem. Phys. 125, 034712 (2006).
22. V. Barone, O. Hod, and G. E. Scuseria, Nano Lett. 6, 2748 (2006).
23. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B 76, 033101 (2007).
24. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. 125, 234109 (2006).
25. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Theory Comput. 4, 1254 (2008).
26. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007).
27. R. Baer and D. Neuhauser, arXiv:0804.3145.
28. G. L. Oliver and J. P. Perdew, Phys. Rev. A 20, 397 (1979).
29. I. C. Gerber and J. G. ngyan, Chem. Phys. Lett. 415, 100 (2005).
30. J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. 122, 014110 (2005).
31. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).
32. P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. 88, 1005 (1996).
33. J. Tao, V. N. Staroverov, G. E. Scuseria, and J. P. Perdew, Phys. Rev. A 77, 012509 (2008).
34. P. M. W. Gill and R. D. Adamson, Chem. Phys. Lett. 261, 105 (1996).
35. D. L. Strout and G. E. Scuseria, J. Chem. Phys. 102, 8448 (1995).
36. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
37. F. D. Salla and A. Gorling, J. Chem. Phys. 115, 5718 (2001).
38. J. Jaramillo, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 118, 1068 (2003).
39. L. M. Constantin, J. P. Perdew, and J. Tao, Phys. Rev. B 73, 205104 (2006).
40. T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008).
41. J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by, V. E. Van Doren, K. Alsenoy, and, P. Geerlings, (American Institute of Physics, Melville, NY, 2001).
42. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN Development Version, Revision D.01, Gaussian, Inc., Pittsburgh, PA, 2003.
43. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
44. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp035287b 107, 8996 (2003); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 108, 1460(E) (2004).
45. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).
46. J. Krieger, J. Chen, G. Iafrate, A. Savin, in Electron Correlation and Material Properties (Plenum, New York, 1999).
47. J. P. Perdew, A. Ruzsinszky, G. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, Phys. Rev. A 76, 040501 (R) (2007).
48. D. C. Langreth and M. J. Mehl, Phys. Rev. Lett. 47, 446 (1981).
49. G. Sperber, Int. J. Quantum Chem. 5, 189 (1971).
50. M. Kohout, A. Savin, and H. Preuss, J. Chem. Phys. 95, 1928 (1991).
51. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984) and references therein.
52. F. E. Jorge, E. V. R. de Castro, and A. B. F. da Silva, Chem. Phys. 216, 317 (1997).
53. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 47, 3649 (1993).
54. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
55. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003).
56. Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004).
57. Y. Zhao, N. Gonzáles-Garcías, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005).
58. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 146, 23 (1988).
59. M. Levy and J. Perdew, Phys. Rev. A 32, 2010 (1985).
60. M. Levy, Phys. Rev. A 43, 4637 (1991).
61. J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria (unpublished) http://arxiv.org/abs/0808.2523.
62. J. Toulouse, P. Gori-Giorgi, and A. Savin, Int. J. Quantum Chem. 106, 2026 (2006).
63. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, 1st revised ed. (McGraw-Hill, New York, 1989).