Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

Journal of Chemical Physics

Volumn 131, Issue 6, 2009, Pages

  Oberhofer, Harald ^a   Blumberger, Jochen ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A-PLANE; AQUA-IONS; AQUEOUS SOLUTIONS; BORN-OPPENHEIMER; CHARGE DIFFERENCE; CONDENSED PHASE; CONSTRAINED ENERGY; CONSTRAINED STATE; CONSTRAINT FORCES; CONTINUUM MODEL; DENSITY FUNCTIONALS; DONOR AND ACCEPTOR; ELECTRON SELF-EXCHANGE; ELECTRON TRANSFER; ELECTRON-TRANSFER REACTIONS; FINITE SIZE EFFECT; ION DYNAMICS;

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ENERGY GAP; FREE ENERGY; MOLECULAR DYNAMICS; SOLIDS;

REACTION KINETICS;

EID: 69149111280     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3190169     Document Type: Article

References (59)

1. A. Warshel, J. Phys. Chem. 0022-3654 86, 2218 (1982). 10.1021/j100209a016
2. J. K. Hwang and A. Warshel, J. Am. Chem. Soc. 0002-7863 109, 715 (1987). 10.1021/ja00237a013
3. G. King and A. Warshel, J. Chem. Phys. 0021-9606 93, 8682 (1990). 10.1063/1.459255
4. R. A. Kuharski, J. S. Bader, D. Chandler, M. Sprik, M. L. Klein, and R. W. Impey, J. Chem. Phys. 0021-9606 89, 3248 (1988). 10.1063/1.454929
5. J. S. Bader, R. A. Kuharski, and D. Chandler, J. Chem. Phys. 0021-9606 93, 230 (1990). 10.1063/1.459596
6. T. Kakitani and N. Mataga, J. Phys. Chem. 0022-3654 89, 8 (1985). 10.1021/j100247a004
7. M. Tachiya, J. Phys. Chem. 0022-3654 93, 7050 (1989). 10.1021/j100357a005
8. E. A. Carter and J. T. Hynes, J. Phys. Chem. 0022-3654 93, 2184 (1989). 10.1021/j100343a002
9. R. A. Marcus, J. Chem. Phys. 0021-9606 24, 966 (1956). 10.1063/1.1742723
10. P. H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 0031-9007 97, 028303 (2006). 10.1103/PhysRevLett.97.028303 (Pubitemid 44050343)
11. Y. Zhang and W. Yang, J. Chem. Phys. 0021-9606 109, 2604 (1998). 10.1063/1.476859 (Pubitemid 128678150)
12. P. Mori-Sanchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 0021-9606 125, 201102 (2006). 10.1063/1.2403848 (Pubitemid 44847655)
13. P. Mori-Sanchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 0031-9007 100, 146401 (2008). 10.1103/PhysRevLett.100.146401
14. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Science 0036-8075 321, 792 (2008). 10.1126/science.1158722
15. P. Mori-Sanchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 0021-9606 124, 091102 (2006). 10.1063/1.2179072 (Pubitemid 43346515)
16. A. J. Cohen, P. Mori-Sanchez, and W. Yang, J. Chem. Phys. 0021-9606 126, 191109 (2007). 10.1063/1.2741248 (Pubitemid 46794108)
17. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
18. J. G. Harrison, J. Chem. Phys. 0021-9606 86, 2849 (1987). 10.1063/1.452036
19. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 0163-1829 39, 1708 (1989). 10.1103/PhysRevB.39.1708
20. V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 0163-1829 43, 7570 (1991). 10.1103/PhysRevB.43.7570
21. I. V. Solovyev and P. H. Dederichs, Phys. Rev. B 0163-1829 49, 6736 (1994). 10.1103/PhysRevB.49.6736
22. M. d'Avezac, M. Calandra, and F. Mauri, Phys. Rev. B 0163-1829 71, 205210 (2005). 10.1103/PhysRevB.71.205210 (Pubitemid 43285187)
23. J. VandeVondele and M. Sprik, Phys. Chem. Chem. Phys. 1463-9076 7, 1363 (2005). 10.1039/b501603g (Pubitemid 40523973)
24. I. Tavernelli, J. Phys. Chem. A 1089-5639 111, 13528 (2007). 10.1021/jp0767056
25. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 0163-1829 52, R5467 (1995). 10.1103/PhysRevB.52.R5467
26. A. Migliore, P. H.-L. Sit, and M. L. Klein, J. Chem. Theory Comput. 1549-9618 5, 307 (2009). 10.1021/ct800340v
27. N. A. Deskins and M. Dupuis, J. Phys. Chem. C 1932-7447 113, 346 (2009). 10.1021/jp802903c
28. P. H. Dederichs, S. Blügel, R. Zeller, and H. Akai, Phys. Rev. Lett. 0031-9007 53, 2512 (1984). 10.1103/PhysRevLett.53.2512
29. H. Akai, S. Blügel, R. Zeller, and P. H. Dederichs, Phys. Rev. Lett. 0031-9007 56, 2407 (1986). 10.1103/PhysRevLett.56.2407
30. Q. Wu and T. Van Voorhis, Phys. Rev. A 1050-2947 72, 024502 (2005). 10.1103/PhysRevA.72.024502 (Pubitemid 41493296)
31. Q. Wu and T. Van Voorhis, J. Chem. Phys. 0021-9606 125, 164105 (2006). 10.1063/1.2360263 (Pubitemid 44658343)
32. Q. Wu and T. Van Voorhis, J. Phys. Chem. A 1089-5639 110, 9212 (2006). 10.1021/jp061848y (Pubitemid 44187346)
33. Q. Wu and T. Van Voorhis, J. Chem. Theory Comput. 1549-9618 2, 765 (2006). 10.1021/ct0503163
34. Q. Wu and T. Van Voorhis, J. Chem. Phys. 0021-9606 127, 164119 (2007). 10.1063/1.2800022 (Pubitemid 350094840)
35. Q. Wu, B. Kaduk, and T. Van Voorhis, J. Chem. Phys. 0021-9606 130, 034109 (2009). 10.1063/1.3059784
36. J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 0031-9007 94, 036104 (2005). 10.1103/PhysRevLett.94.036104
37. J. Behler, B. Delley, K. Reuter, and M. Scheffler, Phys. Rev. B 0163-1829 75, 115409 (2007). 10.1103/PhysRevB.75.115409
38. J. R. Schmidt, N. Shenvi, and J. C. Tully, J. Chem. Phys. 0021-9606 129, 114110 (2008). 10.1063/1.2978168
39. CPMD Version 3.13.2. the CPMD consortium, http://www.cpmd.org, MPI für Festkörperforschung, and the IBM Zurich Research Laboratory, 2009.
40. M. Sulpizi, U. Rothlisberger, and A. Laio, J. Theor. Comput. Chem. 0219-6336 4, 985 (2005). 10.1142/S0219633605001957 (Pubitemid 43087631)
41. F. L. Hirshfeld, Theor. Chem. Acc. 1432-881X 44, 129 (1977). 10.1007/BF00549096
42. Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli, J. Chem. Phys. 0021-9606 122, 234505 (2005). 10.1063/1.1938192 (Pubitemid 41100424)
43. J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, J. Chem. Phys. 0021-9606 124, 64507 (2006). 10.1063/1.2162881 (Pubitemid 43248033)
44. J. Blumberger, J. Am. Chem. Soc. 0002-7863 130, 16065 (2008). 10.1021/ja805471a
45. A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
46. C. Lee, W. Yang, and R. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
47. N. Troullier and J. Martins, Phys. Rev. B 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
48. J. Blumberger and G. Lamoureux, Mol. Phys. 0026-8976 106, 1597 (2008). 10.1080/00268970802220112
49. H. C. Andersen, J. Comput. Phys. 0021-9991 52, 24 (1983). 10.1016/0021-9991(83)90014-1
50. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 0021-9606 97, 2635 (1992). 10.1063/1.463940
51. K. M. Rosso and J. R. Rustad, J. Phys. Chem. A 1089-5639 104, 6718 (2000). 10.1021/jp994164h (Pubitemid 30901708)
52. J. Blumberger and M. Sprik, Theor. Chem. Acc. 1432-881X 115, 113 (2006). 10.1007/s00214-005-0058-0
53. J. Blumberger and M. Sprik, J. Phys. Chem. B 1089-5647 109, 6793 (2005). 10.1021/jp0455879 (Pubitemid 40538448)
54. F. P. Rotzinger, J. Chem. Soc. Dalton Trans. 0300-9246 5, 719 (2002). 10.1039/b108627h (Pubitemid 40952180)
55. P. Bernhard, L. Helm, A. Ludi, and A. E. Merbach, J. Am. Chem. Soc. 0002-7863 107, 312 (1985). 10.1021/ja00288a005
56. B. S. Brunschwig, C. Creutz, D. H. Macartney, T-K. Sham, and N. Sutin, Faraday Discuss. Chem. Soc. 0301-7249 74, 113 (1982). 10.1039/dc9827400113
57. P. Hunt and M. Sprik, ChemPhysChem 1439-4235 6, 1805 (2005). 10.1002/cphc.200500006 (Pubitemid 41330002)
58. I. G. Bronstein, K. A. Semendjajew, G. Musiol, and H. Mühlig, Taschenbuch der Mathematik, 4th ed. (Verlag Harri Deutsch, Frankfurt, 1999).
59. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, J. Chem. Phys. 0021-9606 127, 164110 (2007). 10.1063/1.2795709 (Pubitemid 350094831)