Evaluation of model exchange-correlation kernels in the adiabatic connection fluctuation-dissipation theorem for inhomogeneous systems

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Lu, Deyu ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PHYSICAL CHEMISTRY; PHYSICS;

ADIABATIC CONNECTION FLUCTUATION DISSIPATIONS; CORRELATION ENERGY; DIFFUSION MONTE CARLO; EFFECTIVE INTERACTIONS; EXCHANGE-CORRELATION KERNEL; INHOMOGENEOUS SYSTEM; NUMERICAL IMPLEMENTATION; RANDOM PHASE APPROXIMATIONS;

APPROXIMATION ALGORITHMS;

ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; STATIC ELECTRICITY;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; STATIC ELECTRICITY;

EID: 84901412580     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4867538     Document Type: Article

References (80)

1. J. N. Israelachvili, Intermolecular and Surface Forces (Academic Press, New York, 1991).
2. F. London, Z. phys. Chem. (Leipzig) B11, 222 (1930).
3. E. Zaremba and W. Kohn, Phys. Rev. B 13, 2270 (1976). 10.1103/PhysRevB.13.2270
4. J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett. 96, 073201 (2006). 10.1103/PhysRevLett.96.073201
5. T. Gould, E. Gray, and J. F. Dobson, Phys. Rev. B 79, 113402 (2009). 10.1103/PhysRevB.79.113402
6. J. F. Dobson, T. Gould, and I. Klich, Phys. Rev. A 80, 012506 (2009). 10.1103/PhysRevA.80.012506
7. B. M. Axilrod and E. Teller, J. Chem. Phys. 11, 299 (1943). 10.1063/1.1723844
8. Y. Muto, Proc. Phys. Math.-Soc. Jpn. 17, 629 (1943).
9. D. Lu, H.-V. Nguyen, and G. Galli, J. Chem. Phys. 133, 154110 (2010). 10.1063/1.3494541
10. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
11. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
12. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
13. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
14. A. Tkatchenko, R. A. DiStasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012). 10.1103/PhysRevLett.108.236402
15. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
16. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (R) (2010). 10.1103/PhysRevB.82.081101
17. O. A. Vydrov and T. V. Voorhis, Phys. Rev. Lett. 103, 063004 (2009). 10.1103/PhysRevLett.103.063004
18. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
19. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975). 10.1016/0038-1098(75)90618-3
20. D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977). 10.1103/PhysRevB.15.2884
21. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976). 10.1103/PhysRevB.13.4274
22. X. Ren, P. Rinke, C. Joas, and M. Scheffler, J. Mater. Sci. 47, 7447 (2012). 10.1007/s10853-012-6570-4
23. J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A. Grneis, G. Kresse, and M. Scheffler, New J. Phys. 14, 043002 (2012). 10.1088/1367-2630/14/4/043002
24. H. Eshuis, J. Bates, and F. Furche, Theor. Chem. Acc. 131, 1084 (2012). 10.1007/s00214-011-1084-8
25. J. Harl and G. Kresse, Phys. Rev. Lett. 103, 056401 (2009). 10.1103/PhysRevLett.103.056401
26. H. Eshuis and F. Furche, J. Phys. Chem. Lett. 2, 983 (2011). 10.1021/jz200238f
27. J. Toulouse, E. Rebolini, T. Gould, J. F. Dobson, P. Seal, and J. G. Ángyán, J. Chem. Phys. 138, 194106 (2013). 10.1063/1.4804981
28. D. Lu, Y. Li, D. Rocca, and G. Galli, Phys. Rev. Lett. 102, 206411 (2009). 10.1103/PhysRevLett.102.206411
29. Y. Li, D. Lu, H.-V. Nguyen, and G. Galli, J. Phys. Chem. A 114, 1944 (2010). 10.1021/jp9095425
30. X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 106, 153003 (2011). 10.1103/PhysRevLett.106.153003
31. M. Hellgren, D. R. Rohr, and E. K. U. Gross, J. Chem. Phys. 136, 034106 (2012). 10.1063/1.3676174
32. G. D. Mahan, Many-Particle Physics, 3rd ed. (Kluwer Academic/Plenum Publishers, New York, 2000).
33. F. Brouers, Phys. Status Solidi 19, 867 (1967). 10.1002/pssb.19670190240
34. P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. A 85, 042507 (2012). 10.1103/PhysRevA.85.042507
35. J. Hubbard, Proc. R. Soc. A 243, 336 (1958). 10.1098/rspa.1958.0003
36. K. S. Singwi, M. P. Tosi, R. H. Land, and A. Sjölander, Phys. Rev. 176, 589 (1968). 10.1103/PhysRev.176.589
37. S. Ichimaru and K. Utsumi, Phys. Rev. B 24, 7385 (1981). 10.1103/PhysRevB.24.7385
38. C. F. Richardson and N. W. Ashcroft, Phys. Rev. B 50, 8170 (1994). 10.1103/PhysRevB.50.8170
39. M. Corradini, R. Del Sole, G. Onida, and M. Palummo, Phys. Rev. B 57, 14569 (1998). 10.1103/PhysRevB.57.14569
40. J. Toulouse, Phys. Rev. B 72, 035117 (2005). 10.1103/PhysRevB.72.035117
41. L. A. Constantin and J. M. Pitarke, Phys. Rev. B 75, 245127 (2007). 10.1103/PhysRevB.75.245127
42. J. F. Dobson and J. Wang, Phys. Rev. B 62, 10038 (2000). 10.1103/PhysRevB.62.10038
43. J. F. Dobson, J. Wang, and T. Gould, Phys. Rev. B 66, 081108 (R) (2002). 10.1103/PhysRevB.66.081108
44. L. A. Constantin, J. M. Pitarke, J. F. Dobson, A. Garcia-Lekue, and J. P. Perdew, Phys. Rev. Lett. 100, 036401 (2008). 10.1103/PhysRevLett.100.036401
45. T. Gould and J. F. Dobson, Phys. Rev. A 85, 062504 (2012). 10.1103/PhysRevA.85.062504
46. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996). 10.1103/PhysRevLett.76.1212
47. A. Heßelmann and A. Görling, Mol. Phys. 108, 359 (2010). 10.1080/00268970903476662
48. A. Heßelmann and A. Görling, Phys. Rev. Lett. 106, 093001 (2011). 10.1103/PhysRevLett.106.093001
49. P. Bleiziffer, A. Heßelmann, and A. Görling, J. Chem. Phys. 136, 134102 (2012). 10.1063/1.3697845
50. M. Hellgren and U. von Barth, J. Chem. Phys. 132, 044101 (2010). 10.1063/1.3290947
51. M. Hellgren and E. K. U. Gross, Phys. Rev. A 85, 022514 (2012). 10.1103/PhysRevA.85.022514
52. M. Hellgren and E. K. U. Gross, Phys. Rev. A 88, 052507 (2013). 10.1103/PhysRevA.88.052507
53. T. Gould, J. Chem. Phys. 137, 111101 (2012). 10.1063/1.4755286
54. T. Olsen and K. S. Thygesen, Phys. Rev. B 86, 081103 (R) (2012). 10.1103/PhysRevB.86.081103
55. T. Olsen and K. S. Thygesen, Phys. Rev. B 88, 115131 (2013). 10.1103/PhysRevB.88.115131
56. M. Lein, E. K. U. Gross, and J. P. Perdew, Phys. Rev. B 61, 13431 (2000). 10.1103/PhysRevB.61.13431
57. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
58. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
59. S. Moroni, D. M. Ceperley, and G. Senatore, Phys. Rev. Lett. 75, 689 (1995). 10.1103/PhysRevLett.75.689
60. J. Jung, P. García-González, J. F. Dobson, and R. W. Godby, Phys. Rev. B 70, 205107 (2004). 10.1103/PhysRevB.70.205107
61. A. Holas, in Strongly Coupled Plasma Physics, edited by F. J. Rogers, and H. E. Dewitt (Plenum, New York, 1987), pp. 463-482.
62. J. P. Perdew and Y. Wang, Phys. Rev. B 46, 12947 (1992). 10.1103/PhysRevB.46.12947
63. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009). 10.1103/PhysRevLett.103.096102
64. Y. M. Niquet, M. Fuchs, and X. Gonze, Phys. Rev. A 68, 032507 (2003). 10.1103/PhysRevA.68.032507
65. H. F. Wilson, F. Gygi, and G. Galli, Phys. Rev. B 78, 113303 (2008). 10.1103/PhysRevB.78.113303
66. H. F. Wilson, D. Lu, F. Gygi, and G. Galli, Phys. Rev. B 79, 245106 (2009). 10.1103/PhysRevB.79.245106
67. P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
68. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
69. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
70. H.-V. Nguyen and S. de Gironcoli, Phys. Rev. B 79, 205114 (2009). 10.1103/PhysRevB.79.205114
71. H.-V. Nguyen and G. Galli, J. Chem. Phys. 132, 044109 (2010). 10.1063/1.3299247
72. R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, and R. J. Needs, Phys. Rev. B 57, 8972 (1998). 10.1103/PhysRevB.57.8972
73. P. Slavíček, R. Kalus, P. Paška, I. Odvárková, P. Hobza, and A. Malijevský, J. Chem. Phys. 119, 2102 (2003). 10.1063/1.1582838
74. S. Kurth and J. P. Perdew, Phys. Rev. B 59, 10461 (1999). 10.1103/PhysRevB.59.10461
75. Z. Yan, J. P. Perdew, and S. Kurth, Phys. Rev. B 61, 16430 (2000). 10.1103/PhysRevB.61.16430
76. J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Ángyán, Phys. Rev. Lett. 102, 096404 (2009). 10.1103/PhysRevLett. 102.096404
77. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009). 10.1063/1.3090814
78. J. Toulouse, W. Zhu, J. G. Ángyán, and A. Savin, Phys. Rev. A 82, 032502 (2010). 10.1103/PhysRevA.82.032502
79. J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Ángyán, J. Chem. Phys. 135, 084119 (2011). 10.1063/1.3626551
80. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004). 10.1063/1.1760074