Orbital localization, charge transfer, and band gaps in semilocal density-functional theory

Physical Review Letters

Volumn 111, Issue 3, 2013, Pages

  Armiento, R ^a   Kummel S ^b  

^a LINKÖPING UNIVERSITY   (Sweden)

^b UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVE DISCONTINUITY; EXCHANGE ENERGY FUNCTIONAL; GENERALIZED GRADIENTS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LOCALIZED ORBITALS; LOCALIZED STATE; PARTICLE NUMBERS; SHELL STRUCTURE;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS;

ENERGY GAP;

EID: 84880531536     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.111.036402     Document Type: Article

References (47)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
3. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
4. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 54, 1957 (1996). PLRAAN 1050-2947 10.1103/PhysRevA.54.1957
5. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
6. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). PRBMDO 0163-1829 10.1103/PhysRevB.33.8800
7. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994). PLRAAN 1050-2947 10.1103/PhysRevA.49.2421
8. A. Lembarki, F. Rogemond, and H. Chermette, Phys. Rev. A 52, 3704 (1995). PLRAAN 1050-2947 10.1103/PhysRevA.52.3704
9. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998). JCPSA6 0021-9606 10.1063/1.477711 (Pubitemid 128678452)
10. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999). CHPLBC 0009-2614 10.1016/S0009-2614(99)00128-1
11. D. J. Tozer, J. Chem. Phys. 112, 3507 (2000). JCPSA6 0021-9606 10.1063/1.480505
12. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 114, 652 (2001). JCPSA6 0021-9606 10.1063/1.1327260 (Pubitemid 32138501)
13. A. P. Gaiduk and V. N. Staroverov, J. Chem. Phys. 128, 204101 (2008). JCPSA6 0021-9606 10.1063/1.2920197 (Pubitemid 351770611)
14. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). JCPSA6 0021-9606 10.1063/1.2213970 (Pubitemid 43893829)
15. R. Armiento, S. Kümmel, and T. Körzdörfer, Phys. Rev. B 77, 165106 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.165106
16. F. Tran, P. Blaha, and K. Schwarz, J. Phys. Condens. Matter 19, 196208 (2007). JCOMEL 0953-8984 10.1088/0953-8984/19/19/196208 (Pubitemid 46774753)
17. F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401
18. S. Pittalis, E. Räsänen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.115108
19. M. J. T. Oliveira, E. Räsänen, S. Pittalis, and M. A. L. Marques, J. Chem. Theory Comput. 6, 3664 (2010). 1549-9618 10.1021/ct100448x
20. A. Karolewski, R. Armiento, and S. Kümmel, J. Chem. Theory Comput. 5, 712 (2009). 1549-9618 10.1021/ct8005198
21. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.111.036402 for more details on the derivation of the functional and the results of volume relaxation of bulk Al.
22. T. Kreibich, S. Kurth, T. Grabo, and E. K. U. Gross, Adv. Quantum Chem. 33, 31 (1998). AQCHA9 0065-3276 10.1016/S0065-3276(08)60428-1
23. http://www.wolfram.com/mathematica/.
24. L. Pollack and J. P. Perdew, J. Phys. Condens. Matter 12, 1239 (2000). JCOMEL 0953-8984 10.1088/0953-8984/12/7/308
25. Z. Qian, Phys. Rev. B 85, 115124 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.115124
26. P. R. Antoniewicz and L. Kleinman, Phys. Rev. B 31, 6779 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.31.6779
27. L. Kleinman and S. Lee, Phys. Rev. B 37, 4634 (1988). PRBMDO 0163-1829 10.1103/PhysRevB.37.4634
28. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). JCPSA6 0021-9606 10.1063/1.464304
29. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). JCPSA6 0021-9606 10.1063/1.472933
30. M. Levy, N. H. March, and N. C. Handy, J. Chem. Phys. 104, 1989 (1996). JCPSA6 0021-9606 10.1063/1.470954
31. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.53.3764
32. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1 (1996). MOPHAM 0026-8976 10.1080/00268979600100011
33. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.44.943
34. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.48. 16929
35. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467
36. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.57.1505
37. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985). PLRAAN 0556-2791 10.1103/PhysRevA.32.2010
38. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
39. A. Makmal, S. Kümmel, and L. Kronik, Phys. Rev. A 83, 062512 (2011). PLRAAN 1050-2947 10.1103/PhysRevA.83.062512
40. D. G. Tempel, T. J. Martínez, and N. T. Maitra, J. Chem. Theory Comput. 5, 770 (2009). 1549-9618 10.1021/ct800535c
41. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976). PLRAAN 0556-2791 10.1103/PhysRevA.14.36
42. R. Armiento and A. E. Mattsson, Phys. Rev. B 68, 245120 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.68.245120
43. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10031 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.10031
44. D. J. Singh, Planewaves, Pseudopotentials, and the LAPW Method (Kluwer Academic Publishers, Boston, 1994).
45. http://exciting-code.org/.
46. L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 8, 1515 (2012). 1549-9618 10.1021/ct2009363
47. A. Marini, G. Onida, and R. Del Sole, Phys. Rev. Lett. 88, 016403 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.88.016403