Fukui function and response function for nonlocal and fractional systems

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Peng, Degao ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL DERIVATIVE; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ENERGY FUNCTIONALS; NONLOCAL POTENTIALS; NUMBER OF ELECTRONS; NUMERICAL DERIVATIVES; SECOND ORDER DERIVATIVES;

PHYSICAL CHEMISTRY; PHYSICS;

DENSITY FUNCTIONAL THEORY;

EID: 84877960013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803101     Document Type: Article

References (73)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
2. P. Chattaraj, Chemical Reactivity Theory: A Density Functional View (CRC Press Inc, 2009).
3. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
4. P. Geerlings and F. De Proft, Phys. Chem. Chem. Phys. 10, 3028 (2008). 10.1039/b717671f
5. R. G. Parr and W. T. Yang, J. Am. Chem. Soc. 106, 4049 (1984). 10.1021/ja00326a036
6. W. Yang, C. Lee, and S. K. Ghosh, J. Phys. Chem. 89, 5412 (1985). 10.1021/j100271a019
7. W. T. Yang and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 82, 6723 (1985). 10.1073/pnas.82.20.6723
8. W. Yang, R. G. Parr, and L. Uytterhoeven, Phys. Chem. Miner. 15, 191 (1987). 10.1007/BF00308783
9. C. T. Lee, W. T. Yang, and R. G. Parr, J. Mol. Struct.: THEOCHEM 163, 305 (1988). 10.1016/0166-1280(88)80397-X
10. R. G. Parr and W. T. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995). 10.1146/annurev.pc.46.100195.003413
11. F. De Proft and P. Geerlings, Chem. Rev. 101, 1451 (2001). 10.1021/cr9903205
12. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. 103, 1793 (2003). 10.1021/cr990029p
13. J. S. M. Anderson, J. Melin, and P. W. Ayers, J. Chem. Theory Comput. 3, 358 (2007). 10.1021/ct600164j
14. J. S. M. Anderson, J. Melin, and P. W. Ayers, J. Chem. Theory Comput. 3, 375 (2007). 10.1021/ct6001658
15. P. W. Ayers, C. Morell, F. De Proft, and P. Geerlings, Chem.-Eur. J. 13, 8240 (2007). 10.1002/chem.200700365
16. S. B. Liu, Acta Phys.-Chim. Sin. 25, 590 (2009).
17. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, J. Chem. Phys. 129, 121104 (2008). 10.1063/1.2987202
18. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, Science 321, 792 (2008). 10.1126/science.1158722
19. P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, Phys. Rev. Lett. 102, 066403 (2009). 10.1103/PhysRevLett.102.066403
20. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Chem. Rev. 112, 289 (2012). 10.1021/cr200107z
21. J. C. Slater, J. B. Mann, T. M. Wilson, and J. H. Wood, Phys. Rev. 184, 672 (1969). 10.1103/PhysRev.184.672
22. J. F. Janak, Phys. Rev. B 18, 7165 (1978). 10.1103/PhysRevB.18.7165
23. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
24. W. T. Yang, Y. K. Zhang, and P. W. Ayers, Phys. Rev. Lett. 84, 5172 (2000). 10.1103/PhysRevLett.84.5172
25. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, J. Chem. Phys. 127, 034101 (2007). 10.1063/1.2749510
26. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, J. Chem. Phys. 126, 191109 (2007). 10.1063/1.2741248
27. X. Zheng, A. J. Cohen, P. Mori-Sanchez, X. Hu, and W. Yang, Phys. Rev. Lett. 107, 026403 (2011). 10.1103/PhysRevLett.107.026403
28. X. Zheng, T. Zhou, and W. Yang, J. Chem. Phys. 138, 174105 (2013). 10.1063/1.4801922
29. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
30. R. Baer and D. Neuhauser, Phys. Rev. Lett. 94, 043002 (2005). 10.1103/PhysRevLett.94.043002
31. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007). 10.1039/b617919c
32. R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. 61, 85 (2010). 10.1146/annurev.physchem.012809.103321
33. W. Yang, A. J. Cohen, F. D. Proft, and P. Geerlings, J. Chem. Phys. 136, 144110 (2012). 10.1063/1.3701562
34. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978). 10.1063/1.436433
35. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983). 10.1021/ja00364a005
36. C. Morell, A. Grand, and A. Toro-Labbé, J. Phys. Chem. A 109, 205 (2005). 10.1021/jp046577a
37. E. Chamorro, R. Contreras, and P. Fuentealba, J. Chem. Phys. 113, 10861 (2000). 10.1063/1.1327265
38. E. Chamorro, P. Fuentealba, and R. Contreras, J. Chem. Phys. 115, 6822 (2001). 10.1063/1.1394755
39. Y. K. Zhang and W. T. Yang, Theor. Chem. Acc. 103, 346 (2000). 10.1007/s002149900021
40. K. Iverson, A Programming Language (Wiley, New York, 1962).
41. P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, Phys. Rev. Lett. 100, 146401 (2008). 10.1103/PhysRevLett.100.146401
42. P. W. Ayers, J. Math. Chem. 43, 285 (2008). 10.1007/s10910-006-9195-5
43. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
44. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996). 10.1103/PhysRevB.53.3764
45. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Phys. Rev. B 77, 115123 (2008). 10.1103/PhysRevB.77.115123
46. W. Yang, A. J. Cohen, and P. Mori-Sanchez, J. Chem. Phys. 136, 204111 (2012). 10.1063/1.3702391
47. M. E. Casida, " Time-dependent density functional response theory for molecules.," in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
48. J. E. Rice, R. D. Amos, S. M. Colwell, N. C. Handy, and J. Sanz, J. Chem. Phys. 93, 8828 (1990). 10.1063/1.459221
49. J. E. Rice and N. C. Handy, J. Chem. Phys. 94, 4959 (1991). 10.1063/1.460558
50. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993). 10.1016/0009-2614(93)89131-Z
51. R. Flores-Moreno and A. M. Koster, J. Chem. Phys. 128, 134105 (2008). 10.1063/1.2842103
52. R. Flores-Moreno, J. Melin, J. V. Ortiz, and G. Merino, J. Chem. Phys. 129, 224105 (2008). 10.1063/1.3036926
53. U. Salzner and R. Baer, J. Chem. Phys. 131, 231101 (2009). 10.1063/1.3269030
54. T. Stein, J. Autschbach, N. Govind, L. Kronik, and R. Baer, J. Phys. Chem. Lett. 3, 3740 (2012). 10.1021/jz3015937
55. J. E. Rice and N. C. Handy, Int. J. Quantum Chem. 43, 91 (1992). 10.1002/qua.560430110
56. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002). 10.1063/1.1508368
57. P. Mori-Sanchez, A. J. Cohen, and W. Yang, Phys. Rev. A 85, 042507 (2012). 10.1103/PhysRevA.85.042507
58. W. Yang, P. Mori-Sanchez, and A. J. Cohen, " Extension of approximate density functionals and many-electron theories to fractional charge and fractional spins. " (unpublished).
59. An in-house program for QM/MM simulations, see http://www.qm4d.info.
60. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
61. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
62. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
63. W. T. Yang, P. W. Ayers, and Q. Wu, Phys. Rev. Lett. 92, 146404 (2004). 10.1103/PhysRevLett.92.146404
64. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, J. Chem. Theory Comput. 5, 786 (2009). 10.1021/ct8005419
65. P. Bultinck, D. Clarisse, P. W. Ayers, and R. Carbo-Dorca, Phys. Chem. Chem. Phys. 13, 6110 (2011). 10.1039/c0cp02268c
66. Q. Wu and W. T. Yang, J. Chem. Phys. 118, 2498 (2003). 10.1063/1.1535422
67. E. E. Salpeter and H. A. Bethe, Phys. Rev. 84, 1232 (1951). 10.1103/PhysRev.84.1232
68. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). 10.1103/RevModPhys.74.601
69. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972). 10.1088/0022-3719/5/13/012
70. M. M. Pant and A. K. Rajagopal, Solid State Commun. 10, 1157 (1972). 10.1016/0038-1098(72)90934-9
71. D. H. Ess, E. R. Johnson, X. Q. Hu, and W. T. Yang, J. Phys. Chem. A 115, 76 (2011). 10.1021/jp109280y
72. D. Peng, X. Hu, D. Devarajan, D. H. Ess, E. R. Johnson, and W. Yang, J. Chem. Phys. 137, 114112 (2012). 10.1063/1.4749242
73. C. R. Jacob and M. Reiher, Int. J. Quantum Chem. 112, 3661 (2012). 10.1002/qua.24309