Ab initio Green's function formalism for band structures

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 19, 2005, Pages

  Buth, Christian ^a   Birkenheuer, Uwe ^a   Albrecht, Martin ^a,b   Fulde, Peter ^a  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b UNIVERSITY OF SIEGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29744455780     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.195107     Document Type: Article

References (115)

1. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Cole, London, 1976).
2. C. Pisani, R. Dosevi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Vol. 48 of Lecture Notes in Chemistry (Springer, Berlin, 1988).
3. J. Callaway, Quantum Theory of the Solid State, 2nd ed. (Academic Press, Boston, 1991).
4. P. Fulde, Electron Correlations in Molecules and Solids, 3rd ed., Vol. 100 of Springer Series in Solid-State Sciences (Springer, Berlin, 1995).
5. Quantum-Mechanical ab initio Calculation of the Properties of Crystalline Materials, edited by, C. Pisani,, Vol. 67 of Lecture Notes in Chemistry (Springer, Berlin, 1996).
6. P. Fulde, Adv. Phys. ADPHAH 0001-8732 10.1080/00018730110116371 51, 909 (2002).
7. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
8. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
9. W. Y. Ching, F. Gan, and M.-Z. Huang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.1596 52, 1596 (1995).
10. P.-O. Löwdin, Adv. Phys. ADPHAH 0001-8732 10.1080/00018735600101155 5, 1 (1956).
11. P.-O. Löwdin, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1777106 33, 251 (1962).
12. L. S. Cederbaum, W. Domcke, J. Schirmer, and W. von Niessen, in Advances in Chemical Physics, edited by, I. Prigogine, and, S. A. Rice, (John Wiley & Sons, New York, 1986), Vol. 65, pp. 115-159.
13. C. Buth, R. Santra, and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1609975 119, 7763 (2003).
14. C. Buth, R. Santra, and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1620502 119, 10575 (2003).
15. L. Hedin, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.139.A796 139, A796 (1965).
16. R. Hott, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.1057 44, 1057 (1991).
17. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
18. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure Calculations, edited by, V. I. Anisimov, (Taylor & Francis, London, 2000), pp. 203-311.
19. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.10031 59, 10031 (1999).
20. Y. Kakehashi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.7196 45, 7196 (1992).
21. Y. Kakehashi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.184420 65, 184420 (2002).
22. W. Metzner and D. Vollhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.324 62, 324 (1989).
23. W. Metzner and D. Vollhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.1066.2 62, 1066 (1989).
24. E. Müller-Hartmann, Z. Phys. B: Condens. Matter ZPCMDN 0722-3277 10.1007/BF01311397 74, 507 (1989).
25. T. Pruschke, M. Jarrell, and J. K. Freericks, Adv. Phys. ADPHAH 0001-8732 10.1080/00018739500101526 44, 187 (1995).
26. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.68.13 68, 13 (1996).
27. M. Jarrell and H. R. Krishnamurthy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.125102 63, 125102 (2001).
28. L. D. Faddeev, Sov. Phys. JETP SPHJAR 0038-5646 12, 1014 (1961).
29. P. Unger, J. Igarashi, and P. Fulde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.10485 50, 10485 (1994).
30. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.33 73, 33 (2001).
31. J. J. Ladik, Quantum Theory of Polymers as Solids (Plenum Press, New York, 1988).
32. J. Gräfenstein, H. Stoll, and P. Fulde, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)89365-O 215, 611 (1993).
33. J. Gräfenstein, H. Stoll, and P. Fulde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.13588 55, 13588 (1997).
34. M. Albrecht, P. Reinhardt, and J.-P. Malrieu, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050385 100, 241 (1998).
35. J. J. Ladik, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(98)00087-8 313, 171 (1999).
36. M. Albrecht, P. Fulde, and H. Stoll, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00137-8 319, 355 (2000).
37. M. Albrecht and J. Igarashi, J. Phys. Soc. Jpn. JUPSAU 0031-9015 70, 1035 (2001).
38. M. Albrecht, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-001-0305-y 107, 71 (2002).
39. M. Albrecht and P. Fulde, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/1521-3951(200211)234:1<313::AID-PSSB313>3.0.CO;2-6 234, 313 (2002).
40. V. Bezugly and U. Birkenheuer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.10.004 399, 57 (2004).
41. C. Buth, Dissertation, Technische Universität Dresden, Germany, 2005.
42. A. Shukla, M. Dolg, H. Stoll, and P. Fulde, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)01067-6 262, 213 (1996).
43. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1471 57, 1471 (1998).
44. Y. Toyozawa, Prog. Theor. Phys. PTPKAV 0033-068X 12, 422 (1954).
45. S. Suhai, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.3506 27, 3506 (1983).
46. J.-Q. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471545 104, 8553 (1996).
47. S. Hirata and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481372 112, 7339 (2000).
48. R. Pino and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1769361 121, 2553 (2004).
49. L. S. Cederbaum, J. Phys. B JPAMA4 0022-3700 10.1088/0022-3700/8/2/018 8, 290 (1975).
50. L. S. Cederbaum and W. Domcke, in Advances in Chemical Physics, edited by, I. Prigogine, and, S. A. Rice, (John Wiley & Sons, New York, 1977), Vol. 36, pp. 205-344.
51. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. CPHREF 0167-7977 10.1016/0167-7977(84)90002-9 1, 57 (1984).
52. C.-M. Liegener, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/18/32/012 18, 6011 (1985).
53. J. I. Igarashi, P. Unger, K. Hirai, and P. Fulde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16181 49, 16181 (1994).
54. J. Schirmer, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.26.2395 26, 2395 (1982).
55. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.28.1237 28, 1237 (1983).
56. L. S. Cederbaum, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (John Wiley & Sons, Chichester, 1998), Vol. 2, pp. 1202-1211.
57. M. S. Deleuze and L. S. Cederbaum, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.13326 53, 13326 (1996).
58. A. Golod, M. S. Deleuze, and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478504 110, 6014 (1999).
59. R. Santra, J. Zobeley, and L. S. Cederbaum, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.245104 64, 245104 (2001).
60. J. Schirmer and G. Angonoa, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457081 91, 1754 (1989).
61. R. Santra and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1501903 117, 5511 (2002).
62. J. Schirmer, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.43.4647 43, 4647 (1991).
63. J. Schirmer and F. Mertins, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1996)58:4<329::AID-QUA2>3.0.CO;2-# 58, 329 (1996).
64. F. Mertins and J. Schirmer, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.53.2140 53, 2140 (1996).
65. E. L. Shirley, L. J. Terminello, J. E. Klepeis, and F. J. Himpsel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.10296 53, 10296 (1996).
66. M. Piacentini, D. W. Lynch, and C. G. Olson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.13.5530 13, 5530 (1976).
67. R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Wiley, New York, 1968), Vol. I.
68. R. T. Poole, J. G. Jenkin, J. Liesegang, and R. C. G. Leckey, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.11.5179 11, 5179 (1975).
69. R. T. Poole, J. Liesegang, R. C. G. Leckey, and J. G. Jenkin, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.11.5190 11, 5190 (1975).
70. A. B. Kunz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.2056 26, 2056 (1982).
71. M. Prencipe, A. Zupan, R. Dovesi, E. Aprà, and V. R. Saunders, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.3391 51, 3391 (1995).
72. K. Doll and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56. 10121 56, 10121 (1997).
73. N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.115111 67, 115111 (2003).
74. G. Del Re, J. J. Ladik, and G. Biczó, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.155.997 155, 997 (1967).
75. J.-M. André, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem. IJQCB2 0020-7608 1, 427 (1967).
76. J.-M. André, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560010416 1, 451 (1967).
77. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to advanced electronic structure theory, 1st ed. (revised) (McGraw-Hill, New York, 1989).
78. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic Press, London, 1992).
79. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (John Wiley & Sons, Chichester, 2000).
80. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
81. R. D. Mattuck, A Guide to Feynman Diagrams in the Many-Body Problem, 2nd ed. (McGraw-Hill, New York, 1976).
82. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems, International Series in Pure and Applied Physics, edited by, Leonard I. Schiff, (McGraw-Hill, New York, 1971).
83. E. K. U. Gross, E. Runge, and O. Heinonen, Many-Particle Theory (Adam Hilger, Bristol, 1991).
84. H.-G. Weikert, H.-D. Meyer, L. S. Cederbaum, and F. Tarantelli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471429 104, 7122 (1996).
85. C. Pisani and U. Birkenheuer, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/0010-4655(96)00054-9 96, 152 (1996).
86. U. Birkenheuer, F. Corà, C. Pisani, E. Scorza, and G. Perego, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(96)01184-3 373, 393 (1997).
87. S. Ethofer and P. Schuck, Z. Phys. ZEPYAA 0044-3328 228, 264 (1969).
88. J. Winter, Nucl. Phys. A NUPABL 0375-9474 10.1016/0375-9474(72)91000-7 194, 535 (1972).
89. M. S. Deleuze, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10552 93, 191 (2003).
90. G. H. Wannier, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.52.191 52, 191 (1937).
91. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
92. C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415745 115, 9708 (2001).
93. U. Birkenheuer and C. Buth (unpublished).
94. G. H. Golub and C. F. van Loan, Matrix Computations, 3rd ed. (Johns Hopkins University Press, Baltimore, 1996).
95. J.-Q. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473577 106, 5554 (1997).
96. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta TCHAAM 0040-5744 35, 33 (1974).
97. H. Stoll, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)85587-Z 191, 548 (1992).
98. H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.6700 46, 6700 (1992).
99. H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463415 97, 8449 (1992).
100. C. Willnauer and U. Birkenheuer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740748 120, 11910 (2004).
101. C. Buth and B. Paulus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.08.135 398, 44 (2004).
102. C. Lanczos, J. Res. Natl. Bur. Stand. JRNBAG 0160-1741 45, 255 (1950).
103. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhäuser, Boston, 1985).
104. C. Buth, R. Santra, and L. S. Cederbaum, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.032505 69, 032505 (2004).
105. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1672392 51, 2657 (1969).
106. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information. http://www.emsl.pnl.gov/forms/basisform.html
107. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.5211 60, 5211 (1999).
108. P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(83)80703-9 100, 151 (1983).
109. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.44.1.213 44, 213 (1993).
110. C. Hampel and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471289 104, 6286 (1996).
111. C. Buth, CO-ADC user's manual, Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, 01187 Dresden, Germany, 2004, with contributions by Martin Albrecht, Hans-Dieter Meyer, Uwe Riss, and Thomas Sommerfeld.
112. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 94, 1873 (1994).
113. J. Schirmer, A. B. Trofimov, and G. Stelter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477085 109, 4734 (1998).
114. D. M. Roessler and W. C. Walker, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(67)90280-6 28, 1507 (1967).
115. M. Piacentini, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(75) 90388-9 17, 697 (1975).