Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter

Journal of Physics Condensed Matter

Volumn 25, Issue 43, 2013, Pages

  Koller, David ^a   Blaha, Peter ^a   Tran, Fabien ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

HARTREE-FOCK; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONALS; MIXING PARAMETERS; SELF-CONSISTENT PROCEDURES; SPEED UP; STATIC DIELECTRIC CONSTANTS;

ENERGY GAP; MOLECULAR PHYSICS; OPTIMIZATION;

ITERATIVE METHODS;

EID: 84886923585     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/43/435503     Document Type: Article

References (56)

1. Becke A D 1993 J. Chem. Phys. 98 1372
2. Becke A D 1993 J. Chem. Phys. 98 5648
3. Bylander D M and Kleinman L 1990 Phys. Rev. B 41 7868
4. Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
5. Tran F and Blaha P 2011 Phys. Rev. B 83 235118
6. Seidl A, Görling A, Vogl P, Majewski J A and Levy M 1996 Phys. Rev. B 53 3764
7. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
8. Perdew J P 1985 Int. J. Quantum Chem. 28 497
9. Kümmel S and Kronik L 2008 Rev. Mod. Phys. 80 3
10. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
11. Perdew J P, Ernzerhof M and Burke K 1996 J. Chem. Phys. 105 9982
12. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
13. Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
14. Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106 (Pubitemid 44927407)
15. Moussa J E, Schultz P A and Chelikowsky J R 2012 J. Chem. Phys. 136 204117
16. Clark S J and Robertson J 2010 Phys. Rev. B 82 085208
17. Jaramillo J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 1068
18. Krukau A V, Scuseria G E, Perdew J P and Savin A 2008 J. Chem. Phys. 129 124103
19. Shimazaki T and Asai Y 2008 Chem. Phys. Lett. 466 91
20. Shimazaki T and Asai Y 2009 J. Chem. Phys. 130 164702
21. Shimazaki T and Asai Y 2010 J. Chem. Phys. 132 224105
22. Eisenberg H R and Baer R 2009 Phys. Chem. Chem. Phys. 11 4674
23. Stein T, Eisenberg H, Kronik L and Baer R 2010 Phys. Rev. Lett. 105 266802
24. Marques M A L, Vidal J, Oliveira M J T, Reining L and Botti S 2011 Phys. Rev. B 83 035119
25. Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
26. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties (Austria: Vienna University of Technology)
27. Singh D J and Nordström L 2006 Planewaves, Pseudopotentials, and the LAPW Method 2nd edn (New York: Springer)
28. Botana A S, Tran F, Pardo V, Baldomir D and Blaha P 2012 Phys. Rev. B 85 235118
29. Tran F, Koller D and Blaha P 2012 Phys. Rev. B 86 134406
30. Ambrosch-Draxl C and Sofo J 2006 Comput. Phys. Commun. 175 1 (Pubitemid 43949086)
31. Koller D, Tran F and Blaha P 2012 Phys. Rev. B 85 155109
32. Shishkin M and Kresse G 2007 Phys. Rev. B 75 235102
33. Van Vechten J A 1969 Phys. Rev. 182 891
34. Bechstedt F and Del Sole R 1988 Phys. Rev. B 38 7710
35. Isseroff L Y and Carter E A 2012 Phys. Rev. B 85 235142
36. Wemple S H 1977 J. Chem. Phys. 67 2151
37. Lasota C, Wang C-Z, Yu R and Krakauer H 1997 Ferroelectrics 194 109
38. Rödl C, Fuchs F, Furthmüller J and Bechstedt F 2009 Phys. Rev. B 79 235114
39. Gall D, Städele M, Järrendahl K, Petrov I, Desjardins P, Haasch R T, Lee T-Y and Greene J E 2001 Phys. Rev. B 63 125119
40. Waroquiers D, Lherbier A, Miglio A, Stankovski M, Poncé S, Oliveira M J T, Giantomassi M, Rignanese G-M and Gonze X 2013 Phys. Rev. B 87 075121
41. Madelung O 2004 Semiconductors: Data Handbook 3rd edn (Berlin: Springer)
42. Matsushita Y I, Nakamura K and Oshiyama A 2011 Phys. Rev. B 84 075205
43. Shishkin M, Marsman M and Kresse G 2007 Phys. Rev. Lett. 99 246403 (Pubitemid 350276636)
44. Koller D, Tran F and Blaha P 2011 Phys. Rev. B 83 195134
45. Singh D J 2010 Phys. Rev. B 82 205102
46. Haas P, Tran F and Blaha P 2009 Phys. Rev. B 79 085104
47. Haas P, Tran F and Blaha P 2009 Phys. Rev. B 79 209902
48. Schimka L, Harl J and Kresse G 2011 J. Chem. Phys. 134 024116
49. Tran F, Laskowski R, Blaha P and Schwarz K 2007 Phys. Rev. B 75 115131
50. Birch F 1947 Phys. Rev. 71 809
51. Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116 (Pubitemid 43912045)
52. Zhao Y and Truhlar D G 2008 Phys. Rev. B 78 197101
53. Wu Z and Cohen R E 2008 Phys. Rev. B 78 197102
54. Jeanloz R, Ahrens T J, Mao H K and Bell P M 1979 Science 206 829
55. Tran F 2012 Phys. Lett. A 376 879
56. Jain M, Chelikowsky J R and Louie S G 2011 Phys. Rev. Lett. 107 216806