Breaking the theoretical scaling limit for predicting quasiparticle energies: The stochastic GW approach

Physical Review Letters

Volumn 113, Issue 7, 2014, Pages

  Neuhauser, Daniel ^a   Gao, Yi ^a   Arntsen, Christopher ^a   Karshenas, Cyrus ^a   Rabani, Eran ^b   Baer, Roi ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b TEL AVIV UNIVERSITY   (Israel)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

GREEN'S FUNCTION; HAMILTONIANS;

DECOUPLING TECHNIQUE; KOHN-SHAM HAMILTONIAN; MANY-BODY PERTURBATION; POLARIZATION POTENTIAL; QUASIPARTICLE ENERGY; SILICON NANOCRYSTALS; STOCHASTIC MATRICES; VIRTUAL ORBITALS;

STOCHASTIC SYSTEMS;

EID: 84907996467     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.113.076402     Document Type: Article

References (68)

1. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
2. C. Friedrich and A. Schindlmayr, NIC Series 31, 335 (2006).
3. A.L. Fetter and J.D. Walecka, Quantum Thoery of Many Particle Systems (McGraw-Hill, New York, 1971), p. 299.
4. M.S. Hybertsen and S.G. Louie, Phys. Rev. Lett. 55, 1418 (1985). PRLTAO 0031-9007 10.1103/PhysRevLett.55.1418
5. M.S. Hybertsen and S.G. Louie, Phys. Rev. B 34, 5390 (1986). PRBMDO 0163-1829 10.1103/PhysRevB.34.5390
6. W.G. Aulbur, M. Stadele, and A. Gorling, Phys. Rev. B 62, 7121 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.7121 (Pubitemid 32323606)
7. A. Stan, N.E. Dahlen, and R. van Leeuwen, Europhys. Lett. 76, 298 (2006). EULEEJ 0295-5075 10.1209/epl/i2006-10266-6 (Pubitemid 44620859)
8. M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.235102
9. P. Huang and E.A. Carter, Annu. Rev. Phys. Chem. 59, 261 (2008). ARPLAP 0066-426X 10.1146/annurev.physchem.59.032607.093528 (Pubitemid 351703387)
10. P.E. Trevisanutto, C. Giorgetti, L. Reining, M. Ladisa, and V. Olevano, Phys. Rev. Lett. 101, 226405 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101. 226405
11. C. Rostgaard, K.W. Jacobsen, and K.S. Thygesen, Phys. Rev. B 81, 085103 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.085103
12. P. Liao and E.A. Carter, Phys. Chem. Chem. Phys. 13, 15189 (2011). PPCPFQ 1463-9076 10.1039/c1cp20829b
13. J.A. Berger, L. Reining, and F. Sottile, Phys. Rev. B 85, 085126 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.085126
14. M. van Setten, F. Weigend, and F. Evers, J. Chem. Theory Comput. 9, 232 (2013). JCTCCE 1549-9618 10.1021/ct300648t
15. N. Marom, F. Caruso, X. Ren, O.T. Hofmann, T. Körzdörfer, J.R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke, Phys. Rev. B 86, 245127 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.245127
16. L.Y. Isseroff and E.A. Carter, Phys. Rev. B 85, 235142 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.235142
17. S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J.B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. 109, 226405 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
18. F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler, Phys. Rev. B 88, 075105 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.075105
19. J.C. Grossman, M. Rohlfing, L. Mitas, S.G. Louie, and M.L. Cohen, Phys. Rev. Lett. 86, 472 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.472 (Pubitemid 32136485)
20. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.601
21. M.L. Tiago and J.R. Chelikowsky, Phys. Rev. B 73, 205334 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.205334 (Pubitemid 43752535)
22. S. Refaely-Abramson, R. Baer, and L. Kronik, Phys. Rev. B 84, 075144 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.075144
23. F. Caruso, P. Rinke, X. Ren, M. Scheffler, and A. Rubio, Phys. Rev. B 86, 081102 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.081102
24. X. Blase, C. Attaccalite, and V. Olevano, Phys. Rev. B 83, 115103 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.115103
25. S.V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. 93, 126406 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406
26. S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen, and J.B. Neaton, Nano Lett. 7, 3477 (2007). NALEFD 1530-6984 10.1021/nl072058i (Pubitemid 350216048)
27. S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, Phys. Rev. Lett. 98, 066807 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.066807
28. K.S. Thygesen and A. Rubio, Phys. Rev. B 77, 115333 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.115333
29. P. Myöhänen, A. Stan, G. Stefanucci, and R. van Leeuwen, Phys. Rev. B 80, 115107 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.115107
30. M. Della Sala, F. Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, and L. Venkataraman, Nano Lett. 10, 2470 (2010). NALEFD 1530-6984 10.1021/nl100817h
31. J.B. Neaton, M.S. Hybertsen, and S.G. Louie, Phys. Rev. Lett. 97, 216405 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 (Pubitemid 44808142)
32. I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, and J.B. Neaton, Phys. Rev. B 84, 201402 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.201402
33. H.-V. Nguyen, T.A. Pham, D. Rocca, and G. Galli, Phys. Rev. B 85, 081101 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.081101
34. J. Deslippe, G. Samsonidze, D.A. Strubbe, M. Jain, M.L. Cohen, and S.G. Louie, Comput. Phys. Commun. 183, 1269 (2012). CPHCBZ 0010-4655 10.1016/j.cpc.2011.12.006
35. T.A. Pham, H.-V. Nguyen, D. Rocca, and G. Galli, Phys. Rev. B 87, 155148 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.155148
36. D. Foerster, P. Koval, and D. Sánchez-Portal, J. Chem. Phys. 135, 074105 (2011). JCPSA6 0021-9606 10.1063/1.3624731
37. X. Gonze, Comput. Phys. Commun. 180, 2582 (2009). CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
38. R. Baer and E. Rabani, Nano Lett. 12, 2123 (2012). NALEFD 1530-6984 10.1021/nl300452c
39. D. Neuhauser, E. Rabani, and R. Baer, J. Chem. Theory Comput. 9, 24 (2013). JCTCCE 1549-9618 10.1021/ct300946j
40. D. Neuhauser, E. Rabani, and R. Baer, J. Phys. Chem. Lett. 4, 1172 (2013). JPCLCD 1948-7185 10.1021/jz3021606
41. R. Baer, D. Neuhauser, and E. Rabani, Phys. Rev. Lett. 111, 106402 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.106402
42. Q. Ge, Y. Gao, R. Baer, E. Rabani, and D. Neuhauser, J. Phys. Chem. Lett. 5, 185 (2014). JPCLCD 1948-7185 10.1021/jz402206m
43. L.W. Wang and A. Zunger, J. Phys. Chem. 98, 2158 (1994). JPCHAX 0022-3654 10.1021/j100059a032
44. S. Ogut, J.R. Chelikowsky, and S.G. Louie, Phys. Rev. Lett. 79, 1770 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.1770
45. D. Neuhauser, J. Chem. Phys. 93, 2611 (1990). JCPSA6 0021-9606 10.1063/1.458900
46. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.113.076402, which includes Refs. [3,47,51], for details concerning the exchange calculations.
47. M.F. Hutchinson, Comm. Stat. Simul. Comp. 18, 1059 (1989). 10.1080/03610918908812806
48. D.A. Drabold and O.F. Sankey, Phys. Rev. Lett. 70, 3631 (1993). PRLTAO 0031-9007 10.1103/PhysRevLett.70.3631
49. L.W. Wang, Phys. Rev. B 49, 10154 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.10154
50. R. Silver, H. Roeder, A. Voter, and J. Kress, in Maximum Entropy and Bayesian Methods (Springer, Berlin, 1996), p. 187.
51. R. Kosloff, J. Phys. Chem. 92, 2087 (1988). JPCHAX 0022-3654 10.1021/j100319a003
52. R. Kosloff, Annu. Rev. Phys. Chem. 45, 145 (1994). ARPLAP 0066-426X 10.1146/annurev.pc.45.100194.001045
53. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.113.076402, which includes Refs. [3,47,51], for details of the Chebyshev calculation.
54. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). RMPHAT 0034-6861 10.1103/RevModPhys.73.515
55. R. Baer and D. Neuhauser, J. Chem. Phys. 121, 9803 (2004). JCPSA6 0021-9606 10.1063/1.1808412 (Pubitemid 40001634)
56. D. Neuhauser and R. Baer, J. Chem. Phys. 123, 204105 (2005). JCPSA6 0021-9606 10.1063/1.2121607 (Pubitemid 41721249)
57. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984). PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
58. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.113.076402, which includes Refs. [3,47,51], for details of the stochastic TDH calculations.
59. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
60. L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 8, 1515 (2012). JCTCCE 1549-9618 10.1021/ct2009363
61. T. Stein, J. Autschbach, N. Govind, L. Kronik, and R. Baer, J. Phys. Chem. Lett. 3, 3740 (2012). JPCLCD 1948-7185 10.1021/jz3015937
62. B.W. Larson, J.B. Whitaker, X.-B. Wang, A.A. Popov, G. Rumbles, N. Kopidakis, S.H. Strauss, and O.V. Boltalina, J. Phys. Chem. C 117, 14958 (2013). JPCCCK 1932-7447 10.1021/jp403312g
63. K. Akaike, K. Kanai, H. Yoshida, J. Tsutsumi, T. Nishi, N. Sato, Y. Ouchi, and K. Seki, J. Appl. Phys. 104, 023710 (2008). JAPIAU 0021-8979 10.1063/1.2957588
64. R. Del Sole, L. Reining, and R.W. Godby, Phys. Rev. B 49, 8024 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.8024
65. J. Linderberg and Y. Ohrn, Propagators in Quantum Chemistry (John Wiley & Sons, New York, 2004).
66. L. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977). ADCPAA 0065-2385 10.1002/9780470142554.ch4
67. M.M. Rieger, L. Steinbeck, I. White, H. Rojas, and R. Godby, Comput. Phys. Commun. 117, 211 (1999). CPHCBZ 0010-4655 10.1016/S0010-4655(98)00174-X
68. G. Samsonidze, M. Jain, J. Deslippe, M.L. Cohen, and S.G. Louie, Phys. Rev. Lett. 107, 186404 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404