Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO

Physical Review Letters

Volumn 115, Issue 6, 2015, Pages

  Grüneis, Andreas ^a,b  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECTS; ELECTRON ENERGY LEVELS; ELECTRON GAS; NUMERICAL METHODS;

CORRELATION ENERGY; CORRELATION FACTORS; COUPLED-CLUSTER SINGLES AND DOUBLES; FORMATION ENERGIES; PERTURBATION THEORY; SECOND ORDER PERTURBATION THEORY; THREE-ELECTRON INTEGRALS; UNIFORM ELECTRON GAS;

PERTURBATION TECHNIQUES;

EID: 84939500828     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.115.066402     Document Type: Article

References (67)

1. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schtz, and G.K.-L. Chan, Science 345, 640 (2014). SCIEAS 0036-8075 10.1126/science.1254419
2. G.H. Booth, A. Grüneis, G. Kresse, and A. Alavi, Nature (London) 493, 365 (2013). NATUAS 0028-0836 10.1038/nature11770
3. C. Müller and B. Paulus, Phys. Chem. Chem. Phys. 14, 7605 (2012). PPCPFQ 1463-9076 10.1039/c2cp24020c
4. A. Grüneis, G.H. Booth, M. Marsman, J. Spencer, A. Alavi, and G. Kresse, J. Chem. Theory Comput. 7, 2780 (2011). JCTCCE 1549-9618 10.1021/ct200263g
5. D. Usvyat, J. Chem. Phys. 139, 194101 (2013). JCPSA6 0021-9606 10.1063/1.4829898
6. S.J. Nolan, M.J. Gillan, D. Alfè, N.L. Allan, and F.R. Manby, Phys. Rev. B 80, 165109 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.165109
7. S. Hirata, R. Podeszwa, M. Tobita, and R.J. Bartlett, J. Chem. Phys. 120, 2581 (2004). JCPSA6 0021-9606 10.1063/1.1637577
8. T. Shiozaki and S. Hirata, J. Chem. Phys. 132, 151101 (2010). JCPSA6 0021-9606 10.1063/1.3396079
9. P.Y. Ayala, K.N. Kudin, and G.E. Scuseria, J. Chem. Phys. 115, 9698 (2001). JCPSA6 0021-9606 10.1063/1.1414369
10. M. Ochi and S. Tsuneyuki, Chem. Phys. Lett. 621, 177 (2015). CHPLBC 0009-2614 10.1016/j.cplett.2015.01.009
11. M. Ochi, K. Sodeyama, R. Sakuma, and S. Tsuneyuki, J. Chem. Phys. 136, 094108 (2012). JCPSA6 0021-9606 10.1063/1.3689440
12. H. Stoll and K. Doll, J. Chem. Phys. 136, 074106 (2012). JCPSA6 0021-9606 10.1063/1.3687003
13. K. Ros̈ciszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 60, 7905 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.60.7905
14. X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, New J. Phys. 14, 053020 (2012). NJOPFM 1367-2630 10.1088/1367-2630/14/5/053020
15. M. Del Ben, M. Schönherr, J. Hutter, and J. VandeVondele, J. Phys. Chem. Lett. 4, 3753 (2013). JPCLCD 1948-7185 10.1021/jz401931f
16. D. Neuhauser, E. Rabani, and R. Baer, J. Chem. Theory Comput. 9, 24 (2013). JCTCCE 1549-9618 10.1021/ct300946j
17. J.J. Shepherd, T.M. Henderson, and G.E. Scuseria, Phys. Rev. Lett. 112, 133002 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.133002
18. R.J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291 (2007). RMPHAT 0034-6861 10.1103/RevModPhys.79.291
19. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. 101, 183005 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.183005
20. A. Hermann, R.P. Krawczyk, M. Lein, P. Schwerdtfeger, I.P. Hamilton, and J.J.P. Stewart, Phys. Rev. A 76, 013202 (2007). PLRAAN 1050-2947 10.1103/PhysRevA.76.013202
21. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. 101, 183005 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.183005
22. P. Schwerdtfeger, B. Assadollahzadeh, and A. Hermann, Phys. Rev. B 82, 205111 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.205111
23. R. Martinez-Casado, D. Usvyat, L. Maschio, G. Mallia, S. Casassa, J. Ellis, M. Schütz, and N.M. Harrison, Phys. Rev. B 89, 205138 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.205138
24. J.J. Shepherd and A. Grüneis, Phys. Rev. Lett. 110, 226401 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.226401
25. A.J. Cohen, P. Mori-Sánchez, and W. Yang, Chem. Rev. 112, 289 (2012). CHREAY 0009-2665 10.1021/cr200107z
26. S. Saeb, Annu. Rev. Phys. Chem. 44, 213 (1993). ARPLAP 0066-426X 10.1146/annurev.pc.44.100193.001241
27. P. Pulay, Theor. Chim. Acta 69, 357 (1986). TCHAAM 0040-5744 10.1007/BF00526697
28. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999). JCPSA6 0021-9606 10.1063/1.479957
29. J.E. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005). JCPSA6 0021-9606 10.1063/1.2000252
30. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. 29, 2113 (2008). JCCHDD 0192-8651 10.1002/jcc.20975
31. A. Grüneis, J.J. Shepherd, A. Alavi, D.P. Tew, and G.H. Booth, J. Chem. Phys. 139, 084112 (2013). JCPSA6 0021-9606 10.1063/1.4818753
32. H.-J. Werner, T.B. Adler, and F.R. Manby, J. Chem. Phys. 126, 164102 (2007). JCPSA6 0021-9606 10.1063/1.2712434
33. C. Hättig, D.P. Tew, and A. Köhn, J. Chem. Phys. 132, 231102 (2010). JCPSA6 0021-9606 10.1063/1.3442368
34. C. Hättig, W. Klopper, A. Köhn, and D.P. Tew, Chem. Rev. 112, 4 (2012). CHREAY 0009-2665 10.1021/cr200168z
35. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991). JCPSA6 0021-9606 10.1063/1.459921
36. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987). 10.1016/0009-2614(87)80005-2 CHPLBC 0009-2614
37. W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985). TCHAAM 0040-5744 10.1007/BF00527669
38. S. Ten-no, Chem. Phys. Lett. 398, 56 (2004). 10.1016/j.cplett.2004.09.041 CHPLBC 0009-2614
39. J.J. Shepherd, A. Grüneis, G.H. Booth, G. Kresse, and A. Alavi, Phys. Rev. B 86, 035111 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.035111
40. M. Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). JCPSA6 0021-9606 10.1063/1.3126249
41. J.A. Berger, L. Reining, and F. Sottile, Phys. Rev. B 85, 085126 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.085126
42. J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B 90, 075125 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.075125
43. C. Friedrich, M.C. Müller, and S. Blügel, Phys. Rev. B 83, 081101 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.081101
44. B.-C. Shih, Y. Xue, P. Zhang, M.L. Cohen, and S.G. Louie, Phys. Rev. Lett. 105, 146401 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.146401
45. A. Gulans, J. Chem. Phys. 141, 164127 (2014). JCPSA6 0021-9606 10.1063/1.4900447
46. R.T. Pack and W. Byers Brown, J. Chem. Phys. 45, 556 (1966). JCPSA6 0021-9606 10.1063/1.1727605
47. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). CPMAMV 0010-3640 10.1002/cpa.3160100201
48. W. Klopper and C.C.M. Samson, J. Chem. Phys. 116, 6397 (2002). JCPSA6 0021-9606 10.1063/1.1461814
49. G. Knizia, T.B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). JCPSA6 0021-9606 10.1063/1.3054300
50. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934). PHRVAO 0031-899X 10.1103/PhysRev.46.618
51. S. Ten-no, J. Chem. Phys. 121, 117 (2004). JCPSA6 0021-9606 10.1063/1.1757439
52. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
53. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
54. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
55. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.115.066402, which includes Refs. [55-57], for additional MP2-F12 and pMP2-F12 results obtained for the UEG simulation cell at different densities and for a range of solids including C, Si, BN, SiC, LiH, and LiCl crystals.
56. J.C. Womack and F.R. Manby, J. Chem. Phys. 140, 044118 (2014). JCPSA6 0021-9606 10.1063/1.4863136
57. A. Grüneis, G. Kresse, Y. Hinuma, and F. Oba, Phys. Rev. Lett. 112, 096401 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.096401
58. M. Del Ben, J. Hutter, and J. VandeVondele, J. Chem. Theory Comput. 9, 2654 (2013). JCTCCE 1549-9618 10.1021/ct4002202
59. J. Harl, Ph.D. thesis, Universität Wien, Austria, 2008.
60. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). RMPHAT 0034-6861 10.1103/RevModPhys.73.33
61. D.M. Roessler and W.C. Walker, Phys. Rev. 159, 733 (1967). PHRVAO 0031-899X 10.1103/PhysRev.159.733
62. A. Grüneis, M. Marsman, and G. Kresse, J. Chem. Phys. 133, 074107 (2010). JCPSA6 0021-9606 10.1063/1.3466765
63. D. Alfè and M. Gillan, Phys. Rev. B 71, 220101 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.220101
64. De Vita A, Gillan, Lin, Payne, Stich, and Clarke, Phys. Rev. B 46, 12964 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.46.12964
65. C. Gilbert, S. Kenny, R. Smith, and E. Sanville, Phys. Rev. B 76, 184103 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.184103
66. A. De Vita, M.J. Gillan, J.S. Lin, M.C. Payne, I. Stich, I, and L.J. Clarke, Phys. Rev. Lett. 68, 3319 (1992). PRLTAO 0031-9007 10.1103/PhysRevLett.68.3319
67. W.C. Mackrodt, in Computer Simulation of Solids, edited by C.R.A. Catlow and W.C. Mackrodt (Springer-Verlag, Berlin, 1982), p. 175.