Optimization of the jastrow factor using the random-phase approximation and a similarity-transformed hamiltonian: Application to band-structure calculation for some semiconductors and insulators

Journal of Chemical Physics

Volumn 140, Issue 7, 2014, Pages

  Ochi, Masayuki ^a   Sodeyama, Keitaro ^b,c   Tsuneyuki, Shinji ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION ALGORITHMS; CALCULATIONS; COMPUTATION THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; LATTICE CONSTANTS; NARROW BAND GAP SEMICONDUCTORS; WAVE FUNCTIONS; WIDE BAND GAP SEMICONDUCTORS;

BAND STRUCTURE CALCULATION; CORRELATED WAVE FUNCTIONS; FIRST PRINCIPLES ELECTRONIC STRUCTURE; MANY BODY WAVE FUNCTIONS; NARROW-GAP SEMICONDUCTORS; RANDOM PHASE APPROXIMATIONS; SIMILARITY TRANSFORMATION; WAVE FUNCTION THEORY;

HAMILTONIANS;

EID: 84898798307     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4865500     Document Type: Article

References (74)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. S. F. Boys and N. C. Handy, Proc. R. Soc. London, Ser. A 309, 209 (1969). 10.1098/rspa.1969.0038
4. S. F. Boys and N. C. Handy, Proc. R. Soc. London, Ser. A 310, 43 (1969). 10.1098/rspa.1969.0061
5. S. F. Boys and N. C. Handy, Proc. R. Soc. London, Ser. A 310, 63 (1969). 10.1098/rspa.1969.0062
6. S. F. Boys and N. C. Handy, Proc. R. Soc. London, Ser. A 311, 309 (1969). 10.1098/rspa.1969.0120
7. N. C. Handy, Mol. Phys. 21, 817 (1971). 10.1080/00268977100101961
8. S. Ten-no, Chem. Phys. Lett. 330, 169 (2000). 10.1016/S0009-2614(00) 01066-6
9. S. Ten-no, Chem. Phys. Lett. 330, 175 (2000). 10.1016/S0009-2614(00) 01067-8
10. N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003). 10.1063/1.1617274
11. R. Sakuma and S. Tsuneyuki, J. Phys. Soc. Jpn. 75, 103705 (2006). 10.1143/JPSJ.75.103705
12. H. Luo, W. Hackbusch, and H.-J. Flad, Mol. Phys. 108, 425 (2010). 10.1080/00268970903521194
13. M. Ochi, K. Sodeyama, R. Sakuma, and S. Tsuneyuki, J. Chem. Phys. 136, 094108 (2012). 10.1063/1.3689440
14. S. Fantoni and S. Rosati, Nuovo Cimento A 25, 593 (1975). 10.1007/BF02729302
15. E. Krotscheck and M. L. Ristig, Nucl. Phys. A 242, 389 (1975). 10.1016/0375-9474(75)90103-7
16. J. G. Zabolitzky, Phys. Rev. A 16, 1258 (1977). 10.1103/PhysRevA.16.1258
17. E. Manousakis, S. Fantoni, V. R. Pandharipande, and Q. N. Usmani, Phys. Rev. B 28, 3770 (1983). 10.1103/PhysRevB.28.3770
18. E. Krotscheck, W. Kohn, and G.-X. Qian, Phys. Rev. B 32, 5693 (1985). 10.1103/PhysRevB.32.5693
19. W. L. McMillan, Phys. Rev. 138, A442 (1965). 10.1103/PhysRev.138.A442
20. D. Ceperley, G. V. Chester, and M. H. Kalos, Phys. Rev. B 16, 3081 (1977). 10.1103/PhysRevB.16.3081
21. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988). 10.1103/PhysRevLett.60.1719
22. C. J. Umrigar and C. Filippi, Phys. Rev. Lett. 94, 150201 (2005). 10.1103/PhysRevLett.94.150201
23. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 128, 174101 (2008). 10.1063/1.2908237
24. A. J. Williamson, R. Q. Hood, R. J. Needs, and G. Rajagopal, Phys. Rev. B 57, 12140 (1998). 10.1103/PhysRevB.57.12140
25. M. D. Towler, R. Q. Hood, and R. J. Needs, Phys. Rev. B 62, 2330 (2000). 10.1103/PhysRevB.62.2330
26. L. Mitas and R. M. Martin, Phys. Rev. Lett. 72, 2438 (1994). 10.1103/PhysRevLett.72.2438
27. J. Kolorenč and L. Mitas, Phys. Rev. Lett. 101, 185502 (2008). 10.1103/PhysRevLett.101.185502
28. J. Kolorenč and L. Mitas, Rev. Mineral. Geochem. 71, 137 (2010). 10.2138/rmg.2010.71.7
29. L. Mitas, Comput. Phys. Commun. 96, 107 (1996). 10.1016/0010-4655(96) 00063-X
30. S. A. Khairallah and B. Militzer, Phys. Rev. Lett. 101, 106407 (2008). 10.1103/PhysRevLett.101.106407
31. G. Rajagopal, R. J. Needs, A. James, S. D. Kenny, and W. M. C. Foulkes, Phys. Rev. B 51, 10591 (1995). 10.1103/PhysRevB.51.10591
32. M. W. C. Dharma-wardana and F. Grimaldi, Phys. Rev. A 13, 1702 (1976). 10.1103/PhysRevA.13.1702
33. E. A. G. Amour, J. Phys. C: Solid State Phys. 13, 343 (1980). 10.1088/0022-3719/13/3/009
34. G. I. Kerley, Phys. Rev. B 10, 1255 (1974), the role of the Jastrow function was investigated and a similar result was obtained with a different choice of the Jastrow function. 10.1103/PhysRevB.10.1255
35. R. Gaudoin, M. Nekovee, W. M. C. Foulkes, R. J. Needs, and G. Rajagopal, Phys. Rev. B 63, 115115 (2001). 10.1103/PhysRevB.63.115115
36. N. Umezawa and S. Tsuneyuki, Phys. Rev. B 69, 165102 (2004). 10.1103/PhysRevB.69.165102
37. D. Ceperley, Phys. Rev. B 18, 3126 (1978). 10.1103/PhysRevB.18.3126
38. D. Bohm and D. Pines, Phys. Rev. 92, 609 (1953). 10.1103/PhysRev.92.609
39. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). 10.1002/cpa.3160100201
40. F. Gygi and A. Baldereschi, Phys. Rev. B 34, 4405 (1986). 10.1103/PhysRevB.34.4405
41. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 235119 (2004). 10.1103/PhysRevB.70.235119
42. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). 10.1103/PhysRevB.73.045112
43. T. Shimazaki and S. Hirata, Int. J. Quantum Chem. 109, 2953 (2009). 10.1002/qua.22176
44. N. D. Drummond and R. J. Needs, Phys. Rev. B 72, 085124 (2005). 10.1103/PhysRevB.72.085124
45. C. G. Broyden, J. Inst. Math. Appl. 6, 222 (1970). 10.1093/imamat/6.3.222
46. R. Fletcher, Comput. J. 13, 317 (1970). 10.1093/comjnl/13.3.317
47. D. Goldfarb, Math. Comput. 24, 23 (1970). 10.1090/S0025-5718-1970- 0258249-6
48. D. F. Shanno, Math. Comput. 24, 647 (1970). 10.1090/S0025-5718-1970- 0274029-X
49. M. Ochi and S. Tsuneyuki, J. Phys.: Conf. Ser. 454, 012020 (2013). 10.1088/1742-6596/454/1/012020
50. L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
51. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985). 10.1103/PhysRevLett.55.1418
52. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986). 10.1103/PhysRevB.34.5390
53. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
54. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
55. S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993). 10.1103/PhysRevB.48.5058
56. J. Yamauchi, M. Tsukada, S. Watanabe, and O. Sugino, Phys. Rev. B 54, 5586 (1996). 10.1103/PhysRevB.54.5586
57. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992). 10.1103/PhysRevLett.68.1858
58. P. Y. Yu and M. Cardona, Fundamentals of Semiconductors, 3rd ed. (Springer-Verlag, Berlin, 2005).
59. E. Staritzky and D. I. Walker, Anal. Chem. 28, 1055 (1956). 10.1021/ac60114a043
60. M. J. L. Sangster, U. Schröder, and R. M. Atwood, J. Phys. C 11, 1523 (1978). 10.1088/0022-3719/11/8/014
61. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
62. V. G. Plekhanov, A. A. O'Connell-Bronin, and T. A. Betenekova, Fiz. Tverd. Tela 19, 3297 (1977).
63. G. Baldini and B. Bosacchi, Phys. Status Solidi 38, 325 (1970). 10.1002/pssb.19700380132
64. M. Piacentini, D. W. Lynch, and C. G. Olson, Phys. Rev. B 13, 5530 (1976). 10.1103/PhysRevB.13.5530
65. H. V. Nguyen and S. de Gironcoli, Phys. Rev. B 79, 205114 (2009). 10.1103/PhysRevB.79.205114
66. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944). 10.1073/pnas.30.9.244
67. R. Maezono, N. D. Drummond, A. Ma, and R. J. Needs, Phys. Rev. B 82, 184108 (2010). 10.1103/PhysRevB.82.184108
68. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 48, 17791 (1993). 10.1103/PhysRevB.48.17791
69. D. Alfè, M. J. Gillan, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 214102 (2004). 10.1103/PhysRevB.70.214102
70. L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011). 10.1063/1.3524336
71. K. Ichikawa, N. Suzuki, and K. Tsutsumi, J. Phys. Soc. Jpn. 50, 3650 (1981). 10.1143/JPSJ.50.3650
72. S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby, and M. J. Gillan, Phys. Rev. B 82, 165431 (2010). 10.1103/PhysRevB.82.165431
73. W. J. Choyke and L. Patrick, Phys. Rev. 187, 1041 (1969). 10.1103/PhysRev.187.1041
74. O. Hino, Y. Tanimura, and S. Ten-no, J. Chem. Phys. 115, 7865 (2001). 10.1063/1.1408299