Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 23, 2005, Pages

  Jelínek, Pavel ^a,b   Wang, Hao ^c   Lewis, James P ^c   Sankey, Otto F ^d   Ortega, José ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTE OF PHYSICS   (Czech Republic)

^c Brigham Young University   (United States)

^d ARIZONA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 28344440838     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.235101     Document Type: Article

References (40)

1. O. F. Sankey and D. J. Niklewski, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3979 40, 3979 (1989).
2. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
3. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
4. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschring, (Akademie Verlag, Berlin, 1991), p. 11.
5. A. P. Horsfield, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.6594 56, 6594 (1997).
6. A. P. Horsfield and A. M. Bratkovsky, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/2/201 12, R1 (2000).
7. D. Porezag, Th. Frauenheim, Th. Kohler, G. Seifert, and R. Kaschner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.12947 51, 12947 (1995);
8. T. Frauenheim, F. Weich, Th. Kohler, S. Uhlmann, D. Porezag, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.11492 52, 11492 (1995).
9. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.R10441 53, R 10441 (1996);
10. D. Sanchez-Portal, P. Ordejon, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)65:5<453::AID- QUA9>3.3.CO;2-3 65, 453 (1997).
11. P. Pou, R. Oszwaldowski, H. Vázquez, R. Pérez, F. Flores, and J. Ortega, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10432 91, 151 (2003);
12. R. Oszwaldowski, H. Vázquez, P. Pou, J. Ortega, R. Pérez, and F. Flores, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/ 38/006 15, S2665 (2003).
13. J. Ortega, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(98) 00028-7 12, 192 (1998).
14. H. Eschrig and I. Bergert, Phys. Status Solidi B PSSBBD 0370-1972 90, 621 (1978).
15. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235111 64, 235111 (2001).
16. J. Ortega, R. Pérez, and F. Flores, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/1/104 12, L21 (2000).
17. J. Ortega, F. Flores, and A. L. Yeyati, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.4584 58, 4584 (1998).
18. A. A. Demkov, J. Ortega, O. F. Sankey, and M. P. Grumbach, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.1618 52, 1618 (1995).
19. J. P. Lewis, K. R. Glaesemann, G. A. Voth, J. Fritsch, A. A. Demkov, J. Ortega, and O. F. Sankey, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64. 195103 64, 195103 (2001).
20. J. Harris, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985).
21. W. M. Foulkes and R. Haydock, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.12520 39, 12520 (1989).
22. J. P. Lewis, J. Pikus, Th. E. Cheatham, E. B. Starikov, H. Wang, J. Tomfohr, and O. F. Sankey, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/1521-3951(200209)233:1<90::AID-PSSB90>3.0.CO;2-F 233, 90 (2002).
23. F. J. García-Vidal, J. Merino, R. Pérez, R. Rincón, J. Ortega, and F. Flores, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 10537 50, 10537 (1994).
24. P. Pou, R. Pérez, F. Flores, A. Levy Yeyati, A. Martin-Rodero, J. M. Blanco, F. J. García-Vidal, and J. Ortega, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4309 62, 4309 (2000).
25. L. Shi and D. A. Papaconstantopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.205101 70, 205101 (2004).
26. A. García, Ch. Elsasser, J. Zhu, S. G. Louie, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.9829 46, 9829 (1992).
27. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
28. S. D. Kenny, A. P. Horsfield, and Hideaki Fujitani, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4899 62, 4899 (2000).
29. E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.205101 66, 205101 (2002).
30. T. Ozaki and H. Kino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 195113 69, 195113 (2004).
31. D. A. Papaconstantopoulos, Handbook of the Band Structure of Elemental Solids (Plenum Press, New York, 1986).
32. J. K. Burdett, T. Hughbanks, G. J. Miller, J. W. Richardson, and J. V. Smith, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00246a021 109, 3639 (1987).
33. K. M. Glassford and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.1284 46, 1284 (1992).
34. T. Arlt, M. Bermejo, M. A. Blanco, L. Gerward, J. Z. Jiang, J. S. Olsen, and J. M. Recio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.14414 61, 14414 (2000).
35. S. D. Mo and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.13023 51, 13023 (1995).
36. S. P. Kowalczyk, F. R. McFeely, L. Ley, V. T. Gritsyna, and D. A. Shirley, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(77)90101-6 23, 161 (1977).
37. J. Pascual, J. Camassel, and H. Mathieu, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.5606 18, 5606 (1978).
38. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990).
39. K. Vos, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/10/19/024 10, 3917 (1977).
40. R. V. Kasowski and R. H. Tait, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.20.5168 20, 5168 (1979).