Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 24, 2008, Pages

  Tao, Jianmin ^a   Perdew, John P ^b   Almeida, Luís Miguel ^c   Fiolhais, Carlos ^d   Kümmel, Stephan ^e  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b Tulane University   (United States)

^c UNIVERSITY OF AVEIRO   (Portugal)

^d UNIVERSITY OF COIMBRA   (Portugal)

^e UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 44949246235     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.245107     Document Type: Article

References (78)

1. N. D. Lang and W. Kohn, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.1.4555 1, 4555 (1970).
2. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. J. P. Perdew and S. Kurth, in A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620, edited by, C. Fiolhais,,, F. Nogueira,, and, M. Marques, (Springer, Berlin, 2003).
4. W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
5. G. D. Mahan, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.12.5585 12, 5585 (1975).
6. J. P. Perdew and R. Monnier, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.37.1286 37, 1286 (1976).
7. J. P. Perdew, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.16.1525 16, 1525 (1977).
8. R. Monnier and J. P. Perdew, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.17.2595 17, 2595 (1978).
9. R. L. Kautz and B. B. Schwartz, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.14.2017 14, 2017 (1976).
10. J. M. Pitarke and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.045101 67, 045101 (2003).
11. 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).
12. L. A. Constantin, J. P. Perdew, and J. Tao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.205104 73, 205104 (2006).
13. J. M. Pitarke, L. A. Constantin, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.045121 74, 045121 (2006).
14. B. Wood, N. D. M. Hine, W. M. C. Foulkes, and P. García- González, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.035403 76, 035403 (2007).
15. D. K. Yu, H. P. Bonzel, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.115408 74, 115408 (2006).
16. L. A. Constantin, J. M. Pitarke, J. F. Dobson, A. Garcia-Lekue, and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.036401 100, 036401 (2008).
17. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8800 33, 8800 (1986)
18. J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986)
19. J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.7406.2 34, 7406 (E) (1986).
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
21. 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)
22. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1795692 121, 11507 (E) (2004).
23. S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8 75, 889 (1999).
24. J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55. 1665 55, 1665 (1985).
25. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2544 82, 2544 (1999).
26. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
27. P. S. Svendsen and U. von Barth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.17402 54, 17402 (1996).
28. C. Adamo, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480838 112, 2643 (2000).
29. A. D. Rabuck and G. E. Scuseria, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140000163 104, 439 (2000).
30. J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1665298 120, 6898 (2004).
31. J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, G. I. Csonka, and V. N. Staroverov, Philos. Mag. PMHABF 1478-6435 10.1080/14786430601021660 87, 1071 (2007).
32. V. N. Staroverov, G. E. Scuseria, J. P. Perdew, J. Tao, and E. R. Davidson, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.012502 70, 012502 (2004).
33. M. Seidl and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.5744 50, 5744 (1994).
34. P. Ziesche, J. Tao, M. Seidl, and J. P. Perdew, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(2000)77:5<819::AID-QUA4>3.0.CO;2- Y 77, 819 (2000).
35. M. Seidl, J. P. Perdew, and M. Levy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.59.51 59, 51 (1999).
36. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.012502 62, 012502 (2000).
37. L. Miglio, M. P. Tosi, and N. H. March, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(81)90479-9 111, 119 (1981).
38. J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Application to Materials, edited by, V. Van Doren,,, C. Van Alsenoy,, and, P. Geerlings,, (AIP, Melville, New York, 2001).
39. J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1904565 123, 062201 (2005).
40. R. Armiento and A. E. Mattsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.085108 72, 085108 (2005).
41. Z. Wu and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73. 235116 73, 235116 (2006).
42. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008).
43. G. L. Oliver and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.20.397 20, 397 (1979).
44. M. Levy and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.32.2010 32, 2010 (1985).
45. J. P. Perdew, J. Tao, and S. Kümmel, in Electron Correlation Methodology, ACS Symposium Series Vol. 958, edited by, A. K. Wilson, and, K. A. Peterson, (Oxford University Press, New York, 2007).
46. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
47. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.16533 54, 16533 (1996).
48. Y. Wang and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.8911 43, 8911 (1991).
49. J. Tao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1388047 115, 3519 (2001).
50. L. M. Almeida, J. P. Perdew, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.075115 66, 075115 (2002).
51. S.-K. Ma and K. A. Brueckner, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.165.18 165, 18 (1968).
52. D. J. W. Geldart and M. Rasolt, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.1477 13, 1477 (1976).
53. D. C. Langreth and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.21.5469 21, 5469 (1980).
54. M. Swart, A. R. Groenhof, A. W. Ehlers, and K. Lammertsma, J. Phys. Chem. 108, 5479 (2004). 0022-3654
55. S. Zein, S. H. Borshch, P. Fleurat-Lessard, M. E. Casida, and H. Chermette, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2406067 126, 014105 (2007).
56. M. Swart (private communication).
57. J. Bardeen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.49.653 49, 653 (1936).
58. I. D. Moore and N. H. March, Ann. Phys. (N.Y.) APNYA6 0003-4916 10.1016/0003-4916(76)90224-4 97, 136 (1976).
59. L. Pollack and J. P. Perdew, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/7/308 12, 1239 (2000).
60. Z. Yan, J. P. Perdew, and S. Kurth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.16430 61, 16430 (2000).
61. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4371 26, 4371 (1982).
62. F. Sottile and P. Ballone, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.045105 64, 045105 (2001).
63. G. Ortiz and P. Ballone, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.1391 50, 1391 (1994).
64. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
65. J. P. Perdew, Y. Wang, and E. Engel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.66.508 66, 508 (1991).
66. See EPAPS Document No. E-PRBMDO-77-005824 for a detailed tabulation of deviations from corrected fixed-node DQMC values [Ref. and Eq. 40] of the total energies per electron for individual jellium clusters. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
67. Q. M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.169903 99, 169903 (E) (2007).
68. P. Ziesche, J. P. Perdew, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.7916 49, 7916 (1994).
69. W. A. Harrison, Pseudopotentials in the Theory of Metals (Benjamin, New York, 1966).
70. J. P. Perdew and T. Datta, Phys. Status Solidi B 102, 283 (1980). 0031-8957
71. M. Brack, B. K. Jennings, and Y. H. Chu, Phys. Lett. PYLBAJ 0370-2693 10.1016/0370-2693(76)90519-0 65B, 1 (1976).
72. W. Jones and W. H. Young, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/4/11/007 4, 1322 (1971).
73. P. R. Antoniewicz and L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.6779 31, 6779 (1985).
74. S. Moroni, D. M. Ceperley, and G. Senatore, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.689 75, 689 (1995).
75. C. F. Richardson and N. W. Ashcroft, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.8170 50, 8170 (1994).
76. F. Furche and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2162161 124, 044103 (2006).
77. T. R. Mattsson and A. E. Mattsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.214110 66, 214110 (2002).
78. J. P. Perdew, H. Q. Tran, and E. D. Smith, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.11627 42, 11627 (1990).