Electrical response of molecular systems: The power of self-interaction corrected Kohn-Sham theory

Physical Review Letters

Volumn 100, Issue 13, 2008, Pages

  Korzdorfer T ^a   Mundt, M ^a   Kummel S ^a  

^a UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; POLARIZATION; WAVE FUNCTIONS;

KOHN-SHAM THEORY; MOLECULAR SYSTEMS; ORBITAL STRUCTURE; SELF-INTERACTION CORRECTION (SIC);

MOLECULAR INTERACTIONS;

EID: 41749086888     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.133004     Document Type: Article

References (54)

1. D.J. Tozer, J. Chem. Phys. 119, 12697 (2003). JCPSA6 0021-9606 10.1063/1.1633756
2. N.T. Maitra, J. Chem. Phys. 122, 234104 (2005). JCPSA6 0021-9606 10.1063/1.1924599
3. S.J.A. van Gisbergen, Phys. Rev. Lett. 83, 694 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.694
4. C. Toher, Phys. Rev. Lett. 95, 146402 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.95.146402
5. M. van Faassen, Phys. Rev. Lett. 88, 186401 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.88.186401
6. N.T. Maitra and M. van Faassen, J. Chem. Phys. 126, 191106 (2007). JCPSA6 0021-9606 10.1063/1.2741243
7. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. 119, 11001 (2003). JCPSA6 0021-9606 10.1063/1.1630011
8. S. Kümmel, L. Kronik, and J.P. Perdew, Phys. Rev. Lett. 93, 213002 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.213002
9. H. Sekino, J. Chem. Phys. 126, 014107 (2007). JCPSA6 0021-9606 10.1063/1.2428291
10. F.A. Bulat, J. Chem. Phys. 123, 014319 (2005); JCPSA6 0021-9606 10.1063/1.1926275
11. B. Champagne, J. Chem. Phys. 125, 194114 (2006). JCPSA6 0021-9606 10.1063/1.2388262
12. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
13. J.P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
14. P. Cortona, Phys. Rev. A 34, 769 (1986); PLRAAN 1050-2947 10.1103/PhysRevA.34.769
15. U. Lundin and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001); IJQCB2 0020-7608 10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9
16. H.-J. Unger, Phys. Lett. A 284, 124 (2001); PYLAAG 0375-9601 10.1016/S0375-9601(01)00283-3
17. P. Novák, Phys. Rev. B PRBMDO 0163-1829 67, 140403(R) (2003); 10.1103/PhysRevB.67.140403
18. O.A. Vydrov, J. Chem. Phys. 124, 094108 (2006). JCPSA6 0021-9606 10.1063/1.2176608
19. S. Goedecker and C.J. Umrigar, Phys. Rev. A 55, 1765 (1997). PLRAAN 1050-2947 10.1103/PhysRevA.55.1765
20. O.A. Vydrov and G.E. Scuseria, J. Chem. Phys. 121, 8187 (2004). JCPSA6 0021-9606 10.1063/1.1794633
21. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990); PRLTAO 0031-9007 10.1103/PhysRevLett.65.1148
22. A. Svane O. Gunnarsson Solid State Commun. SSCOA4 0038-1098 76, 851 (1990). 10.1016/0038-1098(90)90641-N
23. W.M. Temmerman, Phys. Rev. Lett. 86, 2435 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.2435
24. M.R. Pederson, R.A. Heaton, and C.C. Lin, J. Chem. Phys. 80, 1972 (1984); JCPSA6 0021-9606 10.1063/1.446959
25. M.R. Pederson R.A. Heaton C.C. Lin J. Chem. Phys. 82, 2688 (1985); JCPSA6 0021-9606 10.1063/1.448266
26. M.R. Pederson and C.C. Lin, J. Chem. Phys. 88, 1807 (1988). JCPSA6 0021-9606 10.1063/1.454104
27. J. Garza, J.A. Nichols, and D.A. Dixon, J. Chem. Phys. 112, 7880 (2000). JCPSA6 0021-9606 10.1063/1.481421
28. S. Patchkovskii, J. Autschbach, and T. Ziegler, J. Chem. Phys. 115, 26 (2001). JCPSA6 0021-9606 10.1063/1.1370527
29. J.B. Krieger, Y. Li, and G.J. Iafrate, Phys. Rev. A 46, 5453 (1992). PLRAAN 1050-2947 10.1103/PhysRevA.46.5453
30. J. Chen, Phys. Rev. A 54, 3939 (1996). PLRAAN 1050-2947 10.1103/PhysRevA.54.3939
31. C.A. Ullrich, P.-G. Reinhard, and E. Suraud, Phys. Rev. A 62, 053202 (2000). PLRAAN 1050-2947 10.1103/PhysRevA.62.053202
32. T. Grabo, in Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation, edited by, V. Anisimov, (Gordon & Breach, Tokyo, 2000).
33. S.-I. Chu, J. Chem. Phys. 123, 062207 (2005). JCPSA6 0021-9606 10.1063/1.1904587
34. B. Champagne, J. Chem. Phys. 109, 10489 (1998). JCPSA6 0021-9606 10.1063/1.477731
35. P. Umari, Phys. Rev. Lett. 95, 207602 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.95.207602
36. J.P. Perdew, Adv. Quantum Chem. AQCHA9 0065-3276 21, 113 (1990).
37. S. Kümmel and J.P. Perdew, Mol. Phys. 101, 1363 (2003). MOPHAM 0026-8976 10.1080/0026897031000094506
38. L. Kronik, Phys. Status Solidi B PSSBBD 0370-1972 243, 1063 (2006). 10.1002/pssb.200541463
39. S. Kümmel and J.P. Perdew, Phys. Rev. Lett. 90, 043004 (2003); PRLTAO 0031-9007 10.1103/PhysRevLett.90.043004
40. S. Kümmel J.P. Perdew Phys. Rev. B PRBMDO 0163-1829 68, 035103 (2003). 10.1103/PhysRevB.68.035103
41. M. Grüning, O.V. Gritsenko, and E.J. Baerends, J. Chem. Phys. 116, 6435 (2002). JCPSA6 0021-9606 10.1063/1.1463444
42. M. Mundt, Phys. Rev. A 75, 050501(R) (2007). PLRAAN 1050-2947 10.1103/PhysRevA.75.050501
43. D. Vanderbilt, Phys. Rev. Lett. 79, 3966 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.3966
44. D. Rayane, Eur. Phys. J. D 9, 243 (1999); EPJDF6 1434-6060 10.1007/s100530050433
45. but, comparisons have to be done carefully, see S. Kümmel, J. Akola, and M. Manninen, Phys. Rev. Lett. 84, 3827 (2000); PRLTAO 0031-9007 10.1103/PhysRevLett.84.3827
46. L. Kronik, J. Chem. Phys. 115, 4322 (2001). JCPSA6 0021-9606 10.1063/1.1390524
47. The limited performance of SIC for N2 [experimental result: 11.7; G.D. Zeiss and W.J. Meath, Mol. Phys. 33, 1155 MOPHAM 0026-8976 (1977)] may have its reason in SIC taking out too much of the local exchange which models nondynamical correlation. N2 with a triple bond may thus represent the "worst case scenario" for SIC. 10.1080/00268977700100991
48. For a discussion of SIC and nondynamical correlation see, e.g., V. Polo, E. Kraka, and D. Cremer, Mol. Phys. MOPHAM 0026-8976 100, 1771 (2002). 10.1080/00268970110111788
49. S. Kümmel and L. Kronik, Comput. Mater. Sci. 35, 321 (2006). CMMSEM 0927-0256 10.1016/j.commatsci.2004.09.057
50. B. Champagne, Phys. Rev. A 52, 178 (1995); PLRAAN 1050-2947 10.1103/PhysRevA.52.178
51. B. Champagne Phys. Rev. A 52, 1039 (1995). PLRAAN 1050-2947 10.1103/PhysRevA.52.1039
52. T. Körzdörfer, Diploma thesis, University of Bayreuth, 2006.
53. C.D. Pemmaraju, S. Sanvito, and K. Burke, Phys. Rev. B PRBMDO 0163-1829 77, 121204(R) (2008); 10.1103/PhysRevB.77.121204
54. A. Ruzsinszky (unpublished).