Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 4, 2007, Pages

  Lee, Kyuho ^a,b   Yu, Jaejun ^c   Morikawa, Yoshitada ^a,b,d  

^a OSAKA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c Seoul National University   (South Korea)

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

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846341484     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.045402     Document Type: Article

References (38)

1. M. Simeoni, S. Picozzi, and B. Delley, Surf. Sci. SUSCAS 0039-6028 562, 43 (2004).
2. K. Lee and J. Yu, Surf. Sci. SUSCAS 0039-6028 589, 8 (2005).
3. A. Hauschild, K. Karki, B. C. C. Cowie, M. Rohlfing, F. S. Tautz, and M. Sokolowski, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.036106 94, 036106 (2005).
4. P. Ordejon, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.1456 51, 1456 (1995).
5. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0 215, 809 (1999).
6. J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235111 64, 235111 (2001).
7. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
8. T. Ozaki, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.155108 67, 155108 (2003).
9. T. Ozaki and H. Kino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 195113 69, 195113 (2004).
10. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
11. R. Rurali, N. Lorente, and P. Ordejon, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.209601 95, 209601 (2005).
12. F. Tournus and J. C. Charlier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.165421 71, 165421 (2005).
13. F. Tournus, J.-C. Charlier, and P. Melinon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1855884 122, 094315 (2005).
14. C. Hobbs, L. Kantorovich, and J. D. Gale, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.06.038 591, 45 (2005).
15. F. Amy, C. Chan, and A. Kahn, Org. Electron. OERLAU 1566-1199 10.1016/j.orgel.2005.03.003 6, 85 (2005).
16. P. G. Schroeder, C. B. France, J. B. Park, and B. A. Parkinson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1445286 91, 3010 (2002).
17. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
18. D. Koelling and B. Harmon, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/10/16/019 10, 3107 (1977).
19. P. Pyykkó, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00085a006 88, 563 (1988).
20. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
21. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
22. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
24. P. Csaszar and P. Pulay, J. Mol. Struct. JMOSB4 0022-2860 10.1016/S0022-2860(84)87198-7 114, 31 (1984).
25. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.1754 46, 1754 (1992).
26. E. G. Moroni, G. Kresse, J. Hafner, and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.15629 56, 15629 (1997).
27. C. B. France, P. G. Schroeder, J. C. Forsythe, and B. A. Parkinson, Langmuir LANGD5 0743-7463 10.1021/la026221v 19, 1274 (2003).
28. W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
29. S. Picozzi, A. Pecchia, M. Gheorghe, A. Di Carlo, P. Lugli, B. Delley, and M. Elstner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.195309 68, 195309 (2003).
30. Y. Morikawa, H. Ishii, and K. Seki, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.041403 69, 041403 (2004).
31. S. Yanagisawa and Y. Morikawa, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 45, 413 (2006).
32. S. Yanagisawa and Y. Morikawa, Chem. Phys. Lett. CHPLBC 0009-2614 420, 523 (2006).
33. P. Haynes, C.-K. Skylaris, A. Mostofi, and M. Payne, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.02.086 422, 345 (2006).
34. L. A. Girifalco and M. Hodak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.125404 65, 125404 (2002).
35. F. Tournus, S. Latil, M. I. Heggie, and J. C. Charlier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.075431 72, 075431 (2005).
36. M. Preuss, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.236102 94, 236102 (2005).
37. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004).
38. O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.153004 93, 153004 (2004).