Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

Physical Review Letters

Volumn 117, Issue 14, 2016, Pages

  Erhard, Jannis ^a   Bleiziffer, Patrick ^a,b   Görling, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; ELECTRONIC STRUCTURE; WAVE FUNCTIONS;

ADIABATIC CONNECTION FLUCTUATION DISSIPATIONS; COMPUTATIONAL EFFORT; CORRELATION KERNEL; ELECTRONIC SYSTEMS; KOHN SHAM METHODS; MULTIREFERENCE CONFIGURATION INTERACTION METHODS; RESPONSE FUNCTIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 84992127372     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.117.143002     Document Type: Article

References (63)

1. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975). SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3
2. D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977). PLRBAQ 0556-2805 10.1103/PhysRevB.15.2884
3. F. Furche, Phys. Rev. B 64, 195120 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.64.195120
4. M. Fuchs and X. Gonze, Phys. Rev. B 65, 235109 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.235109
5. A. Heßelmann and A. Görling, Mol. Phys. 108, 359 (2010). MOPHAM 0026-8976 10.1080/00268970903476662
6. A. Heßelmann and A. Görling, Mol. Phys. 109, 2473 (2011). MOPHAM 0026-8976 10.1080/00268976.2011.614282
7. H. Eshuis, J. E. Bates, and F. Furche, Theor. Chem. Acc. 131, 1 (2012).
8. P. Bleiziffer, A. Heßelmann, and A. Görling, J. Chem. Phys. 136, 134102 (2012). JCPSA6 0021-9606 10.1063/1.3697845
9. M. Hellgren and U. von Barth, J. Chem. Phys. 132, 044101 (2010). JCPSA6 0021-9606 10.1063/1.3290947
10. J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler, New J. Phys. 14, 043002 (2012). NJOPFM 1367-2630 10.1088/1367-2630/14/4/043002
11. X. Ren, P. Rinke, C. Joas, and M. Scheffler, J. Mater. Sci. 47, 7447 (2012). JMTSAS 0022-2461 10.1007/s10853-012-6570-4
12. P. Bleiziffer, M. Krug, and A. Görling, J. Chem. Phys. 142, 244108 (2015). JCPSA6 0021-9606 10.1063/1.4922517
13. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). RMPHAT 0034-6861 10.1103/RevModPhys.79.291
14. See Supplemental Material, which includes Refs. [16-32], at http://link.aps.org/supplemental/10.1103/PhysRevLett.117.143002 for more information on basis set representations of response functions, kernels, and the adiabatic-connection fluctuation-dissipation theorem; on details of derivations; on computational details; on details of the training and test sets; and on the influence of the choice of input orbitals and eigenvalues.
15. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979). JCPSA6 0021-9606 10.1063/1.438728
16. J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 25, 88 (1982). PLRAAN 0556-2791 10.1103/PhysRevA.25.88
17. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982). PRBMDO 0163-1829 10.1103/PhysRevB.26.1743
18. J. Carmona-Espindola, R. Flores-Moreno, and A. Köster, J. Chem. Phys. 133, 084102 (2010). JCPSA6 0021-9606 10.1063/1.3478551
19. D. E. Woon and J. T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). JCPSA6 0021-9606 10.1063/1.470645
20. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002). JCPSA6 0021-9606 10.1063/1.1445115
21. Q. Wu and W. Yang, J. Theor. Comput. Chem. 2, 627 (2003). 10.1142/S0219633603000690
22. R. D. Amos, N. C. Handy, P. J. Knowles, J. E. Rice, and A. J. Stone, J. Phys. Chem. 89, 2186 (1985). JPCHAX 0022-3654 10.1021/j100257a010
23. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998). CHPLBC 0009-2614 10.1016/S0009-2614(98)00111-0
24. S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). MOPHAM 0026-8976 10.1080/00268977000101561
25. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). JCPSA6 0021-9606 10.1063/1.2817618
26. G. Knizia and H.-J. Werner, J. Chem. Phys. 128, 154103 (2008). JCPSA6 0021-9606 10.1063/1.2889388
27. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). JCPSA6 0021-9606 10.1063/1.3054300
28. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). PPCPFQ 1463-9076 10.1039/b204199p
29. A. Karton, S. Daon, and J. M. Martin, Chem. Phys. Lett. 510, 165 (2011). CHPLBC 0009-2614 10.1016/j.cplett.2011.05.007
30. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009). JCTCCE 1549-9618 10.1021/ct800568m
31. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005). JPCAFH 1089-5639 10.1021/jp045141s
32. Time-Dependent Density Functional Theory, Lecture Notes in Physics Vol. 706, edited by M. A. L. Marques (Springer, Heidelberg, 2006).
33. P. Elliot, F. Furche, and K. Burke, Excited States from Time-Dependent Density Functional Theory (Wiley, New York, 2009), p. 91.
34. C. A. Ullrich, Time-Dependent Density-Functional Theory (Oxford University Press, Oxford, England, 2012).
35. M. Thiele and S. Kümmel, Phys. Rev. Lett. 112, 083001 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.083001
36. P. Bleiziffer, A. Heßelmann, and A. Görling, J. Chem. Phys. 139, 084113 (2013); note that in Eqs. (30), (31), and (48)-(51) of this reference, there is a sign error in the denominators of the right-hand side. They should read (Equation presented) instead of (Equation presented). JCPSA6 0021-9606 10.1063/1.4818984
37. A. Heßelmann and A. Görling, Phys. Rev. Lett. 106, 093001 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.093001
38. A. Görling, Int. J. Quantum Chem. 69, 265 (1998). IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)69:3<265::AID-QUA6>3.0.CO;2-T
39. A. Görling, Phys. Rev. A 57, 3433 (1998). PLRAAN 1050-2947 10.1103/PhysRevA.57.3433
40. Y.-H. Kim and A. Görling, Phys. Rev. B 66, 035114 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.66.035114
41. P. Bleiziffer, D. Schmidtel, and A. Görling, J. Chem. Phys. 141, 204107 (2014). JCPSA6 0021-9606 10.1063/1.4901924
42. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994). PLRAAN 1050-2947 10.1103/PhysRevA.50.196
43. A. Görling and M. Levy, Int. J. Quantum Chem. Symp. 29, 93 (1995).
44. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953). PHRVAO 0031-899X 10.1103/PhysRev.90.317
45. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976). PLRAAN 0556-2791 10.1103/PhysRevA.14.36
46. A. Görling, Phys. Rev. Lett. 83, 5459 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.5459
47. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.5455
48. A. Görling, J. Chem. Phys. 123, 062203 (2005). JCPSA6 0021-9606 10.1063/1.1904583
49. P. Verma and R. J. Bartlett, J. Chem. Phys. 136, 044105 (2012). JCPSA6 0021-9606 10.1063/1.3678180
50. M. Hellgren, D. Rohr, and E. K. U. Gross, J. Chem. Phys. 136, 034106 (2012). JCPSA6 0021-9606 10.1063/1.3676174
51. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, Molpro, version 2012.2, 2012, http://www.molpro.net.
52. A. Grüneis, M. Marsman, J. Harl, L. Schimka, and G. Kresse, J. Chem. Phys. 131, 154115 (2009). JCPSA6 0021-9606 10.1063/1.3250347
53. X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 106, 153003 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.153003
54. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). JCPSA6 0021-9606 10.1063/1.443164
55. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). CHPLBC 0009-2614 10.1016/S0009-2614(89)87395-6
56. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993). JCPSA6 0021-9606 10.1063/1.464480
57. P. Bleiziffer, A. Heßelmann, C. J. Umrigar, and A. Görling, Phys. Rev. A 88, 042513 (2013). PLRAAN 1050-2947 10.1103/PhysRevA.88.042513
58. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 122, 154110 (2005). JCPSA6 0021-9606 10.1063/1.1869493
59. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). CHPLBC 0009-2614 10.1016/0009-2614(88)87412-8
60. H.-J. Werner and P. Knowles, J. Chem. Phys. 89, 5803 (1988). JCPSA6 0021-9606 10.1063/1.455556
61. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987). JCPSA6 0021-9606 10.1063/1.452291
62. P. Verma, A. Perera, and R. J. Bartlett, Chem. Phys. Lett. 524, 10 (2012). CHPLBC 0009-2614 10.1016/j.cplett.2011.12.017
63. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865