Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 12, 2007, Pages

  Thonhauser, T ^a   Cooper, Valentino R ^a   Li, Shen ^a   Puzder, Aaron ^a   Hyldgaard, Per ^b   Langreth, David C ^a  

^a RUTGERS UNIVERSITY   (United States)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34648834821     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.125112     Document Type: Article

References (87)

1. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992);
2. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48. 4978.2 48, 4978 (E) (1993).
3. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
4. Y. Zhang and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.890 80, 890 (1998).
5. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1626543 119, 12129 (2003).
6. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
7. J. Šponer, J. Leszczynski, and P. Hobza, J. Comput. Chem. JCCHDD 0192-8651 10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S 17, 841 (1996);
8. P. Hobza, J. Šponer, and T. Reschel, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540161102 16, 1315 (1995).
9. S. Kristyan and P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)01027-7 229, 175 (1994).
10. E. Ruiz, D. R. Salahub, and A. Vela, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00108a036 117, 1141 (1995).
11. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.126402 91, 126402 (2003).
12. 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);
13. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.109902 95, 109902 (2005).
14. D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B. I. Lundqvist, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20315 101, 599 (2005).
15. A. Puzder, M. Dion, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189229 124, 164105 (2006).
16. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189230 124, 164106 (2006).
17. S. D. Chakarova-Käck, J. Kleis, and E. Schröder, Chalmers Applied Physics Report 2005-16 (unpublished). This work supercedes an earlier method (Ref.) for extracting finite dimer energies from an infinite double layer.
18. S. D. Chakarova and E. Schröder, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1835956 122, 054102 (2005).
19. S. Tsuzuki, K. Honda, T. Uchimaru, and M. Mikami, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630953 120, 647 (2004).
20. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.146107 96, 146107 (2006).
21. J. Kleis, B. I. Lundqvist, D. C. Langreth, and E. Schröder, Chalmers Applied Physics Report No. 2006-6 (unpublished).
22. C. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.618 46, 618 (1934);
23. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)85250-3 153, 503 (1988).
24. J. Cížek, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1727484 45, 4256 (1966);
25. J. Cížek, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470143599.ch2 14, 35 (1969);
26. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453520 87, 5968 (1987), and Refs. 8-15 therein.
27. E. Ziambaras, J. Kleis, E. Schröder, and P. Hyldgaard arXiv:0704.0055v1 (unpublished).
28. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1329889 114, 5149 (2001).
29. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1412004 115, 8748 (2001).
30. Q. Wu and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1424928 116, 515 (2002).
31. M. Hasegawa and K. Nishidate, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.205431 70, 205431 (2004).
32. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20078 25, 1463 (2004).
33. U. Zimmerli, M. Parrinello, and P. Koumoutsakos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1637034 120, 2693 (2004).
34. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.7260 58, 7260 (1998).
35. D. Sanches-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>3.0.CO;2-V 65, 453 (1997).
36. H. J. Williams and C. F. Chabalowski, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp002100x 105, 646 (2001).
37. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.033201 91, 033201 (2003).
38. R. Podeszwa and K. Szalewicz, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.07.029 412, 488 (2005).
39. S. Kurth and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.10461 59, 10461 (1999).
40. J. F. Dobson and J. Wang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2123 82, 2123 (1999);
41. J. F. Dobson and J. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.10038 62, 10038 (2000);
42. J. M. Pitarke and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.045101 67, 045101 (2003);
43. J. Jung, P. Garcia-Gonzalez, J. F. Dobson, and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.205107 70, 205107 (2004).
44. F. Furche and T. Voorhis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1884112 122, 164106 (2005);
45. M. Fuchs and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65. 235109 65, 235109 (2002);
46. M. Fuchs, K. Burke, Y.-M. Niquet, and X. Gonze, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.189701 90, 189701 (2003);
47. F. Aryasetiawan, T. Miyake, and K. Terakura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.166401 88, 166401 (2002);
48. F. Aryasetiawan, T. Miyake, and K. Terakura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.189702 90, 189702 (2003).
49. T. Miyake, F. Aryasetiawan, T. Kotani, M. van Schilfgaarde, M. Usuda, and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.245103 66, 245103 (2002);
50. A. Marini, P. Garcia-Gonzalez, and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.136404 96, 136404 (2006).
51. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0308730100 101, 2673 (2004).
52. J. T. Su, X. Xu, and W. A. Goddard III, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp047502+ 108, 10518 (2004).
53. J. Cerny and P. Hobza, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b502769c 7, 1624 (2005).
54. John P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8800 33, 8800 (1986).
55. John P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
56. Y. U. Barash, Fiz. Tverd. Tela (Leningrad) FTVTAC 0367-3294 30, 1578 (1988)
57. Y. U. Barash, [Sov. Phys. Solid State SPSSA7 0038-5654 30, 1580 (1988)].
58. Y. U. Barash and O. I. Notysh, Zh. Eksp. Teor. Fiz. ZETFA7 0044-4510 98, 542 (1990);
59. Y. U. Barash and O. I. Notysh, [Sov. Phys. JETP SPHJAR 0038-5646 71, 301 (1990)];
60. B. E. Sernelius and P. Björk, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.6592 57, 6592 (1998);
61. M. Boström and B. E. Sernelius, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.2204 61, 2204 (2000);
62. J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.073201 96, 073201 (2006).
63. X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02) 00325-7 25, 478 (2002).
64. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1240 72, 1240 (1994);
65. J. R. Chelikowsky, J. Phys. D JPAPBE 0022-3727 10.1088/0022-3727/33/8/201 33, R33 (2000);
66. M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075101 69, 075101 (2004).
67. J. Ogilview and F. Wang, J. Mol. Struct. JMOSB4 0022-2860 10.1016/0022-2860(92)87094-C 273, 277 (1992).
68. M. A. Walsh, T. H. England, T. R. Dyke, and B. J. Howard, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(87)80935-1 142, 265 (1987).
69. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476730 109, 2169 (1998).
70. A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2065267 123, 154101 (2005).
71. NIST Chemistry Webbook, NIST Standard Reference Database, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2001), Vol. 69 (http://webbook.nist.gov).
72. H. Hellmann, Einführung in die Quantenchemie (Franz Deutsche, Leipzig, 1937).
73. R. P. Feynman, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.56.340 56, 340 (1939).
74. P. Ehrenfest, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01329203 45, 455 (1927).
75. W. Pauli, Handbuch der Physik (Springer, Berlin, 1933).
76. D. C. Langreth and J. P. Perdew, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(79)90254-0 31, 567 (1979).
77. D. C. Langreth and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.21.5469 21, 5469 (1980).
78. D. C. Langreth and S. H. Vosko, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.59.497 59, 497 (1987).
79. M. Rasolt and D. J. W. Geldart, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.35.1234 35, 1234 (1975).
80. D. J. W. Geldart and M. Rasolt, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.1477 13, 1477 (1976).
81. D. C. Langreth and S. H. Vosko, Adv. Quantum Chem. AQCHA9 0065-3276 21, 175 (1990).
82. S.-K. Ma and K. Brueckner, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.165.18 165, 18 (1968).
83. L. J. Sham, in Computational Methods in Band Theory, edited by, P. M. Marcus,,, J. F. Janak,, and, A. R. Williams, (Plenum, New York, 1971), p. 458.
84. A. C. Maggs and N. W. Ashcroft, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.59.113 59, 113 (1987).
85. K. Rapcewicz and N. W. Ashcroft, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.4032 44, 4032 (1991).
86. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.102 76, 102 (1996).
87. J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.1780 76, 1780 (1996).