Green's function method for elimination of the spurious multipole interaction in the surface/interface slab model

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 16, 2009, Pages

  Hamada, Ikutaro ^a   Otani, Minoru ^b   Sugino, Osamu ^c   Morikawa, Yoshitada ^b,d  

^a TOHOKU UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

^d OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72849117932     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.165411     Document Type: Article

References (46)

1. J. Hutter and A. Curioni, Parallel Comput. 31, 1 (2005). 10.1016/j.parco.2004.12.004
2. J. Hutter and A. Curioni, ChemPhysChem 6, 1788 (2005). 10.1002/cphc.200500059
3. F. Gygi, IBM J. Res. Dev. 52, 137 (2008).
4. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
5. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
6. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, New York, 1986).
7. E. R. Davidson, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
8. P. Pulay, Chem. Phys. Lett. 73, 393 (1980). 10.1016/0009-2614(80)80396-4
9. D. M. Wood and A. Zunger, J. Phys. A 18, 1343 (1985). 10.1088/0305-4470/18/9/018
10. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
11. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994). 10.1103/PhysRevLett.72.1240
12. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 52, R5471 (1995). 10.1103/PhysRevB.52.R5471
13. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). 10.1103/RevModPhys.71.1085
14. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000). 10.1103/RevModPhys.72.1041
15. K. Varga, Z. Zhang, and S. T. Pantelides, Phys. Rev. Lett. 93, 176403 (2004). 10.1103/PhysRevLett.93.176403
16. K. Hirose, T. Ono, Y. Fujimoto, and S. Tsukamoto, First-Principles Calculations in Real-Space Formalism: Electronic Configurations and Transport Properties of Nanostructures (Imperial College Press, London, 2005).
17. A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, Phys. Rev. B 78, 075109 (2008). 10.1103/PhysRevB.78. 075109
18. W. L. Briggs, V. E. Henson, and S. F. McCormick, A Multigrid Tutorial (SIAM, Philadelphia, 2000).
19. E. Tsuchida and M. Tsukada, J. Phys. Soc. Jpn. 67, 3844 (1998). 10.1143/JPSJ.67.3844
20. E. Artacho, J. Phys.: Condens. Matter 20, 064208 (2008). 10.1088/0953-8984/20/6/064208
21. L. Genovese, T. Deutsch, and S. Goedecker, J. Chem. Phys. 127, 054704 (2007). 10.1063/1.2754685
22. J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992). 10.1103/PhysRevB.46.16067
23. L. Bengtsson, Phys. Rev. B 59, 12301 (1999). 10.1103/PhysRevB.59.12301
24. A. Natan, L. Kronik, and Y. Shapira, Appl. Surf. Sci. 252, 7608 (2006). 10.1016/j.apsusc.2006.03.052
25. The Coulomb cutoff technique has been applied to the calculations of finite systems. The first application of the method to a surface problem was done by J. J. Mortensen and M. Parrinello, J. Phys. Chem. B 104, 2901 (2000), see footnote 23 therein. 10.1021/jp994056v
26. C. A. Rozzi, D. Varsano, A. Marini, E. K. U. Gross, and A. Rubio, Phys. Rev. B 73, 205119 (2006). 10.1103/PhysRevB.73.205119
27. P. Mináry, M. E. Tuckerman, K. A. Pihakari, and G. J. Martyna, J. Chem. Phys. 116, 5351 (2002). 10.1063/1.1453397
28. I. Dabo, B. Kozinsky, N. E. Singh-Miller, and N. Marzari, Phys. Rev. B 77, 115139 (2008). 10.1103/PhysRevB.77.115139
29. M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006). 10.1103/PhysRevB.73.115407
30. N. D. Mermin, Phys. Rev. 137, A1441 (1965). 10.1103/PhysRev.137.A1441
31. R. M. Wentzcovitch, J. L. Martins, and P. B. Allen, Phys. Rev. B 45, 11372 (1992). 10.1103/PhysRevB.45.11372
32. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709 (1992). 10.1103/PhysRevB.45.13709
33. T. Oda, J. Phys. Soc. Jpn. 71, 519 (2002). 10.1143/JPSJ.71.519
34. Y. Morikawa, Phys. Rev. B 51, 14802 (1995). 10.1103/PhysRevB.51.14802
35. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
36. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
38. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
39. The experimental value is 9.00 D (Ref.). Our PBE value is 8.32 D at the optimized bond length of 0.2382 nm, which is smaller than the experimental value of 9.00 D, while it is close to the local-density approximation value of 8.2 D (Ref.).
40. CRC Handbook of Chemistry and Physics, 89th ed. (CRC, Boca Raton, FL, 2008).
41. M. R. Jarvis, I. D. White, R. W. Godby, and M. C. Payne, Phys. Rev. B 56, 14972 (1997). 10.1103/PhysRevB.56.14972
42. L. Yu, V. Ranjan, W. Lu, J. Bernholc, and M. Buongiorno Nardelli, Phys. Rev. B 77, 245102 (2008). 10.1103/PhysRevB.77.245102
43. See the implementation on the SIESTA (Ref.) pseudoatomic orbital code, http://sugino.issp.u-tokyo.ac.jp/esm/
44. J. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
45. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982). 10.1103/PhysRevB.26.4199
46. T. Ono and K. Hirose, Phys. Rev. B 72, 085105 (2005). 10.1103/PhysRevB.72.085105