Rationale for switching to nonlocal functionals in density functional theory

Journal of Physics Condensed Matter

Volumn 24, Issue 42, 2012, Pages

  Lazic P ^a   Atodiresei, N ^b   Caciuc, V ^b   Brako, R ^c   Gumhalter, B ^d   Blugel S ^b  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

^c RUDER BO KOVI INSTITUTE   (Croatia)

^d INSTITUTE OF PHYSICS   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORBED SYSTEMS; CO ADSORPTION; CORRELATION FUNCTIONALS; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC STRUCTURE CALCULATIONS; FUNCTIONALS; IR(111); NANODOMES; NONLOCAL; NONLOCAL CORRELATIONS; NONLOCAL FUNCTIONALS; NUMERICAL COSTS; SEMILOCAL FUNCTIONALS; STANDARD TOOLS; SURFACE SCIENCE; VAN DER WAALS;

CHEMISORPTION; ELECTRONIC STRUCTURE; GRAPHENE; IRIDIUM; PHYSISORPTION; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

CARBON MONOXIDE; GRAPHITE; IRIDIUM; NANOMATERIAL;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMISTRY; QUANTUM THEORY;

ADSORPTION; CARBON MONOXIDE; GRAPHITE; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; IRIDIUM; MODELS, CHEMICAL; NANOSTRUCTURES; QUANTUM THEORY;

EID: 84867277675     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/42/424215     Document Type: Article

References (50)

1. Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
2. Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2005 Phys. Rev. Lett. 95 109902 (Pubitemid 41505817)
3. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
4. Lazić P et al 2010 Comput. Phys. Commun. 181 371
5. Román-Pérez G and Soler J M 2009 Phys. Rev. Lett. 103 096102
6. Grimme S 2004 J. Comput. Chem. 25 1463
7. Grimme S 2006 J. Comput. Chem. 27 1787 (Pubitemid 44672561)
8. Grimme S, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys. 132 154104
9. Enkovaara J et al 2010 J. Phys.: Condens. Matter 22 253202
10. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
11. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
12. Klimeš J, Bowler D R and Michaelides A 2011 Phys. Rev. B 83 195131
13. Berland K, Borck O and Hyldgaard P 2010 arXiv:1007.3305
14. Langreth D C et al 2009 J. Phys.: Condens. Matter 21 084203
15. Harl J and Kresse G 2008 Phys. Rev. B 77 045136
16. Harl J and Kresse G 2009 Phys. Rev. Lett. 103 056401
17. Klimeš J, Bowler D R and Michaelides A 2010 J. Phys.: Condens. Matter 22 022201
18. Lee K, Murray E D, Kong L, Lundqvist B I and Langreth D C 2010 Phys. Rev. B 82 081101
19. Cooper V R 2010 Phys. Rev. B 81 161104
20. Lacovig P et al 2009 Phys. Rev. Lett. 103 166101
21. Blöchl P E 1994 Phys. Rev. B 50 17953
22. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
23. Pletikosić I et al 2009 Phys. Rev. Lett. 102 056808
24. NDiaye A T, Bleikamp S, Feibelman P J and Michely T 2006 Phys. Rev. Lett. 97 215501 (Pubitemid 44800113)
25. NDiaye A T, Bleikamp S, Feibelman P J and Michely T 2008 Phys. Rev. Lett. 101 219904 (erratum)
26. Feibelman P J 2008 Phys. Rev. B 77 165419
27. Londero E and Schröder E 2010 Phys. Rev. B 82 054116
28. Lazić P, Crljen Ž, Brako R and Gumhalter B 2005 Phys. Rev. B 72 245407 (Pubitemid 43022570)
29. Lazić P, Brako R and Gumhalter B 2007 J. Phys.: Condens. Matter 19 305004 (Pubitemid 47154546)
30. Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
31. Busse C et al 2011 Phys. Rev. Lett. 107 036101
32. Thonhauser T et al 2007 Phys. Rev. B 76 125112
33. Atodiresei N, Caciuc V, Lazić P and Blügel S 2009 Phys. Rev. Lett. 102 136809
34. Mercurio G et al 2010 Phys. Rev. Lett. 104 036102
35. www.youtube.com/watch?v=WoOabfYxffQ
36. www.youtube.com/watch?v=209KV3o63-E
37. Gulans A, Puska M J and Nieminen R M 2009 Phys. Rev. B 79 201105
38. www.youtube.com/watch?v=mxTKhb0wgq4
39. www.youtube.com/watch?v=PEYcBD7UlhE
40. Feibelman P J et al 2001 J. Phys. Chem. B 105 4018
41. Lazić P et al 2008 arXiv:0810.2269
42. Lazić P et al 2010 Phys. Rev. B 81 045401
43. Schimka L et al 2010 Nature Mater. 9 741
44. Stroppa A and Kresse G 2008 New J. Phys. 10 063020
45. Khomyakov P A et al 2009 Phys. Rev. B 79 195425
46. Vanin M et al 2010 Phys. Rev. B 81 081408
47. Hamada I and Otani M 2010 Phys. Rev. B 82 153412
48. Mittendorfer F et al 2011 Phys. Rev. B 84 201401
49. Berland K and Hyldgaard P 2010 J. Chem. Phys. 132 134705
50. Evans J S, Vydrov O A and Voorhis T V 2009 J. Chem. Phys. 131 034106