The shortcomings of semi-local and hybrid functionals: What we can learn from surface science studies

New Journal of Physics

Volumn 10, Issue , 2008, Pages

  Stroppa, A ^a   Kresse, G ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CURVE FITTING; IRIDIUM; METALS; OPTIMIZATION; OSMIUM; PALLADIUM; PLATINUM; PLATINUM METALS; RHODIUM; SILVER; SURFACE CHEMISTRY; SURFACE TENSION; TRANSITION METALS;

ADSORPTION ENERGIES; ADSORPTION SITES; ATOMIZATION ENERGIES; BECKE LEE YANG PARR (BLYP) FUNCTIONALS; BULK PROPERTIES; DENSITY FUNCTIONALS; FUNCTIONALS; HARTREE FOCK (HF); HYBRID FUNCTIONALS; METAL SURFACES; PERDEW-BURKE-ERNZERHOF (PBE); SURFACE ENERGIES; SURFACE SCIENCE STUDIES; TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31);

ADSORPTION;

EID: 47149108763     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/10/6/063020     Document Type: Article

References (61)

1. Somorjai G A 1996 Chem. Rev. 96 1223
2. van Santen R A 2005 Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach (Weinheim: Wiley-VCH)
3. Somorjai G A 1994 Introduction to Surface Chemistry and Catalysis (New York: Wiley)
4. Feibelman P J, Hammer B, Narskov J K, Wagner F, Scheffler M, Stumpf R, Watwe R and Dumesic J 2001 J. Phys. Chem. B 105 4018
5. Gajdoš M, Eichler A and Hafner J 2004 J. Phys.: Condens. Matter 16 1141
6. Alaei M, Akbarzadeh H, Gholizadeh H and de Gironcoli S 2008 Phys. Rev. B 77 085414
7. Blyholder G J 1964 J. Phys. Chem. 68 2772
8. van Santen R A 1988 J. Mol. Struct. 173 157
9. van Santen R A 1987 J. Chem. Soc. Faraday Trans. 183 1915
10. van Santen R A 1987 Prog. Surf. Sci. 25 253
11. Kresse G, Gil A and Sautet P 2003 Phys. Rev. B 68 073401
12. Gil A, Clotet A, Ricart J M, Kresse G, García-Hernández M, Rösch N and Sautet P 2003 Surf. Sci. 530 71
13. Mason S E, Grinberg I and Rappe A M 2004 Phys. Rev. B 69 161401
14. Blöchl P E 1994 Phys. Rev. B 50 17953
15. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
16. Loffreda D, Simon D and Sautet P 1998 J. Chem. Phys. 108 6447
17. Loffreda D, Simon D and Sautet P 1998 Chem. Phys. Lett. 291 15
18. Ge Q and King A 1998 Chem. Phys. Lett. 285 15
19. Loffreda D, Simon D and Sautet P 1999 Surf Sci. 425 68
20. Eichler A and Hafner J 1998 J. Chem. Phys. 109 5585
21. Stroppa A, Termentzidis K, Paier J, Kresse G and Hafner J 2007 Phys. Rev. B 76 195440
22. Marsman M, Paier J, Stroppa A and Kresse G 2008 J. Phys.: Condens. Matter 20 064201
23. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
24. Lee C, Yang W and Parr R 1988 Phys. Rev. B 37 785
25. Miehlich B, Savin A, Stoll H and Preuss H 1989 Chem. Phys. Lett. 157 200
26. Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
27. Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
28. Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106
29. Paier J, Marsman M, Hummer K, Kresse G, Gerber IC and Ángyán J G 2006 J. Chem. Phys. 124 154709
30. Paier J, Marsman M, Hummer K, Kresse G, Gerber IC and Ángyán J G 2006 J. Chem. Phys. 125 249901
31. Ernzerhof M and Scuseria G E 1999 J. Chem. Phys. 110 5029
32. Adamo C and Barone V 1999 J. Chem. Phys. 110 6158
33. Becke A D 1993 J. Chem. Phys. 98 5648
34. Heyd J and Scuseria G E 2004 J. Chem. Phys. 121 1187
35. Heyd J, Peralta J E, Scuseria G E and Martin R L 2005 J. Chem. Phys. 123 174101
36. Peralta J E, Heyd J, Scuseria G E and Martin R L 2006 Phys. Rev. B 74 073101
37. Paier J, Marsman M and Kresse G 2007 J. Chem. Phys. 127 024103
38. Staroverov V N, Scuseria G E, Tao J and Perdew J P 2004 Phys. Rev. B 69 075102
39. Skriver H L and Rosengaard N M 1992 Phys. Rev. B 46 7157
40. Ganduglia-Pirovano M V, Natoli V, Cohen M H, KudrnovskýJ and Turek 11996 Phys. Rev. B 54 8892
41. Abild-Pedersen F and Andersson M P 2007 Surf. Sci. 601 1747
42. Wimmer E, Freeman A J, Weinert M, Krakauer H, Hiskes J R and Karo A M 1982 Phys. Rev. Lett. 48 1128
43. Hammer B and Narskov J K 2000 Adv. Catai. 45 71
44. Hammer B, Morikawa Y and Nørskov J K 1996 Phys. Rev. Lett. 76 2141
45. Koper MTM, van Santen R A, Wasileski S A and Weaver M J 2000 J. Chem. Phys. 113 4392
46. van Santen R A 1994 Proc. Int. Congr. Catal. 4 97
47. van Santen R A and Neurock M 1995 Catal. Rev. Sci. Eng. 37 557
48. Koper M T M and van Santen R A 1999 J. Electroanal. Chem. 476 64
49. Chorkendorff I and Niemantsverdriet J W 2003 Concepts of Modern Catalysis and Kinetics (Weinheim: Wiley-VCH)
50. Wang Y, de Gironcoli S, Hush N S and Reimers J R 2007 J. Am. Chem. Soc. 129 10402
51. Doll K 2004 Surf. Sci. 573 464
52. Neef M and Doll K 2006 Surf. Sci. 600 1085
53. Hu Q M, Reuter K and Scheffler M 2007 Phys. Rev. Lett 98 176103
54. Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
55. Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
56. Armiento R and Mattsson A E 2005 Phys. Rev. B 72 085108
57. Vitos L, Ruban A V, Skriver H L and Rollar J 1998 Surf. Sci. 411 186
58. McEwen J S, Payne S H, Kreuzer H J, Kinne M, Denecke R and Steinrück H P 2003 Surf. Sci. 545 47
59. Kinne M, Fuhrmann T, Whelan C M, Zhu J F, Pantförder J, Probst M, Held G, Denecke R and Steinrück H P 2002 J. Chem. Phys. III 10852
60. Paier J, Hirschl R, Marsman M and Kresse G 2005 J. Chem. Phys. 122 234102
61. Kokalj A 2003 Comput. Mater. Sci. 28 155