Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 23, 2011, Pages

  Tran, Fabien ^a   Blaha, Peter ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961203942     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.235118     Document Type: Article

References (119)

1. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.46. 6671 46, 6671 (1992);
4. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.48. 4978.2 48, 4978 (1993).
5. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
7. F. Tran, R. Laskowski, P. Blaha, and K. Schwarz, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.115131 75, 115131 (2007).
8. P. Haas, F. Tran, and P. Blaha, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.085104 79, 085104 (2009);
9. P. Haas, F. Tran, and P. Blaha, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.209902 79, 209902 (E) (2009).
10. S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
11. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.10031 59, 10031 (1999).
12. E. Engel and R. N. Schmid, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.036404 103, 036404 (2009).
13. F. Tran and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401 102, 226401 (2009).
14. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.53.3764 53, 3764 (1996).
15. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.44.943 44, 943 (1991).
16. D. M. Bylander and L. Kleinman, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.41.7868 41, 7868 (1990).
17. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
18. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
19. F. Bechstedt, F. Fuchs, and G. Kresse, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200945074 246, 1877 (2009).
20. E. R. Ylvisaker, W. E. Pickett, and K. Koepernik, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.035103 79, 035103 (2009).
21. H. Yukawa, Proc. Phys. Math. Soc. Jpn. 17, 48 (1935).
22. S. J. Clark and J. Robertson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.085208 82, 085208 (2010).
23. B. Lee, L.-W. Wang, C. D. Spataru, and S. G. Louie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.76.245114 76, 245114 (2007).
24. R. Asahi, W. Mannstadt, and A. J. Freeman, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.7486 59, 7486 (1999).
25. R. Asahi, W. Mannstadt, and A. J. Freeman, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.62.2552 62, 2552 (2000).
26. C. B. Geller, W. Wolf, S. Picozzi, A. Continenza, R. Asahi, W. Mannstadt, A. J. Freeman, and E. Wimmer, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1383282 79, 368 (2001). (Pubitemid 32683693)
27. L. Dagens and F. Perrot, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.5.641 5, 641 (1972).
28. A. Svane, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.35.5496 35, 5496 (1987).
29. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Vol. 48 of Lecture Notes in Chemistry, edited by, G. Berthier, M. J. S. Dewar, H. Fischer, K. Fukui, G. G. Hall, J. Hinze, H. H. Jaffé, J. Jortner, W. Kutzelnigg, K. Ruedenberg, and, J. Tomasi, (Springer-Verlag, Heidelberg, 1988).
30. S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.48.5058 48, 5058 (1993).
31. T. Bredow and A. R. Gerson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.61.5194 61, 5194 (2000).
32. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00616-9 342, 397 (2001). (Pubitemid 33628309)
33. J. K. Perry, J. Tahir-Kheli, and W. A. Goddard III, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.144510 63, 144510 (2001).
34. F. Corà, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) 113, 171 (2004).
35. I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.155102 65, 155102 (2002).
36. K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.266402 89, 266402 (2002).
37. C. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72.045132 72, 045132 (2005). (Pubitemid 41526561)
38. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100096a001 98, 11623 (1994).
39. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
40. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
41. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003);
42. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
43. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668634 120, 7274 (2004).
44. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
45. R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00280-1 254, 329 (1996).
46. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), p. 327.
47. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005). (Pubitemid 41567389)
48. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2187006 124, 154709 (2006);
49. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403866 125, 249901 (2006).
50. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
51. X. Wu, E. J. Walter, A. M. Rappe, R. Car, and A. Selloni, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.115201 80, 115201 (2009).
52. M. A. L. Marques, J. Vidal, M. J. T. Oliveira, L. Reining, and S. Botti, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.035119 83, 035119 (2011).
53. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/6/064201 20, 064201 (2008). (Pubitemid 351622636)
54. M. Guidon, F. Schiffmann, J. Hutter, and J. VandeVondele, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2931945 128, 214104 (2008).
55. P. Novák, J. KuneŠ, L. Chaput, and W. E. Pickett, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541371 243, 563 (2006). (Pubitemid 43382804)
56. F. Tran, P. Blaha, K. Schwarz, and P. Novák, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.155108 74, 155108 (2006). (Pubitemid 44564643)
57. F. Jollet, G. Jomard, B. Amadon, J. P. Crocombette, and D. Torumba, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.235109 80, 235109 (2009).
58. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, wien2k: An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties, edited by, K. Schwarz, (Vienna University of Technology, Austria, 2001).
59. O. K. Andersen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.12.3060 12, 3060 (1975).
60. D. J. Singh and L. Nordström, Planewaves, Pseudopotentials and the LAPW Method, 2nd ed. (Springer, Berlin, 2006).
61. E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000). (Pubitemid 30558755)
62. G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, and L. Nordström, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.64.195134 64, 195134 (2001).
63. M. Weinert, J. Math. Phys. JMAPAQ 0022-2488 10.1063/1.524800 22, 2433 (1981).
64. A. V. Nikolaev and P. N. Dyachkov, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10189 89, 57 (2002); (Pubitemid 34789480)
65. A. V. Nikolaev and P. N. Dyachkov, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10560 93, 375 (2003).
66. C. Friedrich, A. Schindlmayr, and S. Blügel, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2008.10.009 180, 347 (2009).
67. M. Betzinger, C. Friedrich, and S. Blügel, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.195117 81, 195117 (2010).
68. M. Betzinger, C. Friedrich, S. Blügel, and A. Görling, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.045105 83, 045105 (2011).
69. G. B. Arfken and H. J. Weber, Mathematical Methods for Physicists, 6th ed. (Elsevier Academic Press, San Diego, CA, 2005).
70. J. G. Ángyán, I. Gerber, and M. Marsman, J. Phys. A JPHAC5 0305-4470 10.1088/0305-4470/39/27/005 39, 8613 (2006). (Pubitemid 43958668)
71. F. Gygi and A. Baldereschi, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34.4405 34, 4405 (1986).
72. B. Wenzien, G. Cappellini, and F. Bechstedt, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.51.14701 51, 14701 (1995).
73. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926272 122, 234102 (2005). (Pubitemid 41100390)
74. P. Carrier, S. Rohra, and A. Görling, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.205126 75, 205126 (2007).
75. J. Spencer and A. Alavi, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.193110 77, 193110 (2008).
76. A. Sorouri, W. M. C. Foulkes, and N. D. M. Hine, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2166016 124, 064105 (2006). (Pubitemid 43248008)
77. I. Duchemin and F. Gygi, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.12.021 181, 855 (2010).
78. H.-V. Nguyen and S. de Gironcoli, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.205114 79, 205114 (2009).
79. P. Broqvist, A. Alkauskas, and A. Pasquarello, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.085114 80, 085114 (2009).
80. J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.174114 80, 174114 (2009);
81. B. Civalleri, R. Orlando, C. M. Zicovich-Wilson, C. Roetti, V. R. Saunders, C. Pisani, and R. Dovesi, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.106101 81, 106101 (2010).
82. J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.115126 81, 115126 (2010).
83. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.062505 70, 062505 (2004). (Pubitemid 40213830)
84. T. Shimazaki and Y. Asai, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.10.012 466, 91 (2008).
85. T. Shimazaki and Y. Asai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3119259 130, 164702 (2009).
86. T. Shimazaki and Y. Asai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3431293 132, 224105 (2010).
87. J. E. Robinson, F. Bassani, R. S. Knox, and J. R. Schrieffer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.9.215 9, 215 (1962).
88. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001). (Pubitemid 32795665)
89. Y. Akinaga and S. Ten-no, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.07.103 462, 348 (2008).
90. M. Ernzerhof and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476928 109, 3313 (1998). (Pubitemid 128678234)
91. T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2921797 128, 194105 (2008). (Pubitemid 351733967)
92. L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3524336 134, 024116 (2011).
93. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008); (Pubitemid 351503187)
94. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.039902 102, 039902 (E) (2009);
95. A. E. Mattsson, R. Armiento, and T. R. Mattsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.239701 101, 239701 (2008);
96. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.239702 101, 239702 (2008).
97. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
98. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
99. T. Zhu, C. Lee, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464985 98, 4814 (1993).
100. A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2768530 127, 124108 (2007). (Pubitemid 47502651)
101. C. Froese Fischer, The Hartree-Fock Method for Atoms: A Numerical Approach (Wiley, New York, 1977).
102. J. P. Perdew and Y. Wang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
103. A. Werner and H. D. Hochheimer, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.25.5929 25, 5929 (1982).
104. P. Marksteiner, P. Blaha, and K. Schwarz, Z. Phys. B ZPCMDN 0722-3277 10.1007/BF01303692 64, 119 (1986).
105. J. Ghijsen, L. H. Tjeng, J. van Elp, H. Eskes, J. Westerink, G. A. Sawatzky, and M. T. Czyzyk, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.38. 11322 38, 11322 (1988).
106. J. P. Hu, D. J. Payne, R. G. Egdell, P.-A. Glans, T. Learmonth, K. E. Smith, J. Guo, and N. M. Harrison, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.155115 77, 155115 (2008).
107. D. O. Scanlon, B. J. Morgan, and G. W. Watson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3231869 131, 124703 (2009).
108. R. Laskowski, P. Blaha, and K. Schwarz, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.67.075102 67, 075102 (2003).
109. A. Filippetti and V. Fiorentini, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72.035128 72, 035128 (2005). (Pubitemid 41506697)
110. D. O. Scanlon, B. J. Morgan, G. W. Watson, and A. Walsh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.096405 103, 096405 (2009).
111. D. O. Scanlon and G. W. Watson, J. Phys. Chem. Lett. PRLTAO 1948-7185 10.1021/jz100962n 1, 2582 (2010).
112. F. Bruneval, N. Vast, L. Reining, M. Izquierdo, F. Sirotti, and N. Barrett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.267601 97, 267601 (2006). (Pubitemid 46135032)
113. E. Engel and S. H. Vosko, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.47.13164 47, 13164 (1993).
114. M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.49.14211 49, 14211 (1994).
115. P. W. Baumeister, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.121.359 121, 359 (1961).
116. T. Kushida, G. B. Benedek, and N. Bloembergen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.104.1364 104, 1364 (1956).
117. P. Pyykkö, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970110069010 99, 1617 (2001). (Pubitemid 35236386)
118. F. Tran, P. Blaha, and K. Schwarz, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/19/196208 19, 196208 (2007). (Pubitemid 46774753)
119. J. D. Jackson, Classical Electrodynamics, 3rd ed., (Wiley, New York, 1999).