Citation: SU Neil-Qiang, CHEN Jun, XU Xin, ZHANG Dong-H. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces[J]. Acta Physico-Chimica Sinica, ;2016, 32(1): 119-130. doi: 10.3866/PKU.WHXB201512011 shu

Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

SU Neil-Qiang ¹ ,
CHEN Jun ² ,
XU Xin ^1,, ,
ZHANG Dong-H ^2,,

1.
1 Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai 200433, P. R. China;
2.
2 State Key Laboratory of Molecular Reaction Dynamics, Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China

Corresponding author: XU Xin, ZHANG Dong-H,
Received Date: 30 September 2015
Available Online: 30 November 2015
Fund Project: 国家自然科学基金(91427301,91221301,21433009,21133004) (91427301,91221301,21433009,21133004)国家重点基础研究发展规划项目(973)(2013CB834601,2013CB834606) (973)(2013CB834601,2013CB834606)

Recent progresses on a new generation density functional XYG3 and the construction of potential energy surfaces using neural networks are reviewed in this article. Using H₃ and CH₅ systems as illustrative examples, it is concluded that highly reliable dynamics results can be obtained from the combination of electronic structure calculations based on efficient and accurate density functionals and accurate potential energy surfaces using neural networks. It holds promise for future applications in larger and more complicated systems.
- Density functional,
- Potential energy surface,
- Neural network,
- First principles,
- Reaction dynamics
1. [1]
  (1) Yang, X. M. Int. Rev. Phys. Chem. 2005, 24, 37. doi: 10.1080/01442350500163806
2. [2]
  (2) Yang, X. M. Annu. Rev. Phys. Chem. 2007, 58, 433. doi: 10.1146/annurev.physchem.58.032806.104632
3. [3]
  (3) Clary, D. C. Science 2008, 321, 789. doi: 10.1126/science.1157718
4. [4]
  (4) Zhang, D. H.; Collins, M.; Lee, S. Science 2000, 290, 961. doi: 10.1126/science.290.5493.961
5. [5]
  (5) Wu, T.; Werner, H. J.; Manthe, U. Science 2004, 306, 2227. doi: 10.1126/science.1104085
6. [6]
  (6) Guo, H. Int. Rev. Phys. Chem. 2012, 31, 1. doi: 10.1080/0144235X.2011.649999
7. [7]
  (7) Harich, S. A.; Dai, D. X.; Wang, C. C.; Yang, X. M.; Chao, S. D.; Skodje, R. T. Nature 2002, 419, 281. doi: 10.1038/nature01068
8. [8]
  (8) Dai, D. X.; Wang, C. C.; Harich, S. A.; Wang, X. Y.; Yang, X. M.; Chao, S. D.; Skodje, R. T. Science 2003, 300, 1730. doi: 10.1126/science.1084041
9. [9]
  (9) Qiu, M. H.; Ren, Z. F.; Che, L.; Dai, D. X.; Harich, S. A.; Wang, X. Y.; Yang, X. M.; Xu, C. X.; Xie, D. Q.; Gustafsson, M.; Skodje, R. T.; Sun, Z. G.; Zhang, D. H. Science 2006, 311, 1440. doi: 10.1126/science.1123452
10. [10]
  (10) Che, L.; Ren, Z. F.; Wang, X. G.; Dong, W. R.; Dai, D. X.; Wang, X. Y.; Zhang, D. H.; Yang, X. M.; Sheng, L. S.; Li, G. L.; Werner, H. J.; Lique, F.; Alexander, M. H. Science 2007, 317, 1061. doi: 10.1126/science.1144984
11. [11]
  (11) Wang, X. A.; Dong, W. R.; Xiao, C. L.; Che, L.; Ren, Z. F.; Dai, D. X.; Wang, X. Y.; Casavecchia, P.; Yang, X. M.; Jiang, B.; Xie, D. Q.; Sun, Z. G.; Lee, S. Y.; Zhang, D. H.; Werner, H. J.; Alexander, M. H. Science 2008, 322, 573. doi: 10.1126/science.1163195
12. [12]
  (12) Dong, W. R.; Xiao, C. L.; Wang, T.; Dai, D. X.; Yang, X. M.; Zhang, D. H. Science 2010, 327, 1501. doi: 10.1126/science.1185694
13. [13]
  (13) Xiao, C. L.; Xu, X.; Liu, S.; Wang, T.; Dong, W. R.; Yang, T. G.; Sun, Z. G.; Dai, D. X.; Xu, X.; Zhang, D. H.; Yang, X. M. Science 2011, 333, 440. doi: 10.1126/science.1205770
14. [14]
  (14) Wang, T.; Chen, J.; Yang, T. G.; Xiao, C. L.; Sun, Z. G.; Huang, L.; Dai, D. X.; Yang, X. M.; Zhang, D. H. Science 2013, 342, 1499. doi: 10.1126/science.1246546
15. [15]
  (15) Yang, T. G.; Chen, J.; Huang, L.; Wang, T.; Xiao, C. L.; Sun, Z. G.; Dai, D. X.; Yang, X. M.; Zhang, D. H. Science 2015, 347, 60. doi: 10.1126/science.1260527
16. [16]
  (16) Chen, J.; Sun, Z. G.; Zhang, D. H. J. Chem. Phys. 2015, 142, 024303. doi: 10.1063/1.4904546
17. [17]
  (17) Ischtwan, J.; Collins, M. J. Chem. Phys. 1994, 100, 8080. doi: 10.1063/1.466801
18. [18]
  (18) Thompson, K. C.; Jordan, M.; Collins, M. J. Chem. Phys. 1998, 108, 564. doi: 10.1063/1.475419
19. [19]
  (19) Bettens, R.; Collins, M. J. Chem. Phys. 1999, 111, 816. doi: 10.1063/1.479368
20. [20]
  (20) Collins, M.; Zhang, D. H. J. Chem. Phys. 1999, 111, 9924. doi: 10.1063/1.480344
21. [21]
  (21) Xu, C. X.; Xie, D. Q.; Zhang, D. H. Chin. J. Chem. Phys. 2006, 19, 96. doi: 10.1360/cjcp2006.19
22. [22]
  (22) Yang, M. H.; Zhang, D. H.; Collins, M.; Lee, S. Y. J. Chem. Phys. 2001, 115, 174. doi: 10.1063/1.1372335
23. [23]
  (23) Zhou, Y.; Fu, B. N.; Wang, C. R.; Collins, M.; Zhang, D. H. J. Chem. Phys. 2011, 134, 064323. doi: 10.1063/1.3552088
24. [24]
  (24) Maisuradze, G.; Thompson, D. J. Phys. Chem. A 2003, 107, 7118. doi: 10.1021/jp030144a
25. [25]
  (25) Maisuradze, G.; Thompson, D.; Wagner, A.; Minkoff, M. J. Chem. Phys. 2003, 119, 10002. doi: 10.1063/1.1617271
26. [26]
  (26) Guo, Y.; Kawano, A.; Thompson, D.; Wagner, A.; Minkoff, M. J. Chem. Phys. 2004, 121, 5091. doi: 10.1063/1.1777572
27. [27]
  (27) Maisuradze, G.; Kawano, A.; Thompson, D.; Wagner, A.; Minkoff, M. J. Chem. Phys. 2004, 121, 10329. doi: 10.1063/1.1810477
28. [28]
  (28) Kawano, A.; Maisuradze, G. J. Biol. Phys. Chem. 2006, 6, 37.
29. [29]
  (29) Dawes, R.; Passalacqua, A.; Wagner, A.; Sewell, T.; Minkoff, M.; Thompson, D. J. Chem. Phys. 2009, 130, 144107. doi: 10.1063/1.3111261
30. [30]
  (30) Sato, S. J. Chem. Phys. 1955, 23, 592. doi: 10.1063/1.1742043
31. [31]
  (31) Boothroyd, A.; Keogh, W.; Martin, P.; Peterson, M. J. Chem. Phys. 1996, 104, 7139. doi: 10.1063/1.471430
32. [32]
  (32) Bian, W. S.; Werner, H. J. J. Chem. Phys. 2000, 112, 220. doi: 10.1063/1.480574
33. [33]
  (33) Capecchi, G.; Werner, H. J. Phys. Chem. Chem. Phys. 2004, 6, 4975. doi: 10.1039/b411385c
34. [34]
  (34) Ayouz, M.; Babikov, D. J. Chem. Phys. 2013, 138, 164311. doi: 10.1063/1.4799915
35. [35]
  (35) Li, J.; Wang, Y. M.; Jiang, B.; Ma, J. Y.; Dawes, R.; Xie, D. Q.; Bowman, J.; Guo, H. J. Chem. Phys. 2012, 136, 041103. doi: 10.1063/1.3680256
36. [36]
  (36) Xie, Z.; Bowman, J.; Zhang, X. B. J. Chem. Phys. 2006, 125, 133120. doi: 10.1063/1.2238871
37. [37]
  (37) Czakó, G.; Bowman, J. Phys. Chem. Chem. Phys. 2011, 13, 8306. doi: 10.1039/C0CP02456B
38. [38]
  (38) Czakó, G.; Bowman, J. J. Chem. Phys. 2012, 136, 044307. doi: 10.1063/1.3679014
39. [39]
  (39) Yang, J. Y.; Shao, K. J.; Zhang, D.; Shuai, Q.; Fu, B. N.; Zhang, D. H.; Yang, X. M. J. Phys. Chem. Lett. 2014, 5, 3106. doi: 10.1021/jz5016923
40. [40]
  (40) Zhang, I. Y.; Wu, J.; Xu, X. Chem. Commun. 2010, 46, 3057. doi: 10.1039/C000677G
41. [41]
  (41) Zhang, I. Y.; Xu, X. A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements; Heidelberg: Springer, 2014.
42. [42]
  (42) Zhang, I. Y.; Xu, X. Int. Rev. Phys. Chem. 2011, 30, 115. doi: 10.1080/0144235X.2010.542618
43. [43]
  (43) Zhang, I. Y.; Xu, X. Prog. Chem. 2012, 24, 1023.
44. [44]
  (44) Su, N. Q.; Xu, X. Sci. China Chem. 2013, 43, 1761. doi: 10.1360/032013-258
45. [45]
  (45) Su, N. Q.; Xu, X. Int. J. Quantum Chem. 2015, 115, 589. doi: 10.1002/qua.24849
46. [46]
  (46) Chen, J.; Zhang, D. H. Sci. Sin. Chim. 2015, 45, 1241. doi: 10.1360/N032015-00148
47. [47]
  (47) Su, N. Q.; Chen, J.; Sun, Z. G.; Zhang, D. H.; Xu, X. J. Chem. Phys. 2015, 142, 084107. doi: 10.1063/1.4913196
48. [48]
  (48) Shavitt, I.; Bartlett, R. J. Many-Body Methods in Chemistry and Physics. MBPT and Coupled-Cluster Theory; Cambridge University Press: Now York, 2009.
49. [49]
  (49) Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133. doi: 10.1103/PhysRev.140.A1133
50. [50]
  (50) Slater, J. C. Quamtum Theory of Molecules and Solids: v4; New York: McGraw-Hill Inc, 1974.
51. [51]
  (51) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. doi: 10.1139/p80-159
52. [52]
  (52) Becke, A. D. Phys. Rev. A 1988, 38, 3098. doi: 10.1103/PhysRevA.38.3098
53. [53]
  (53) Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785. doi: 10.1103/PhysRevB.37.785
54. [54]
  (54) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
55. [55]
  (55) Gunnarsson, O.; Lundqvist, B. I. Phys. Rev. B 1976, 13, 4274. doi: 10.1103/PhysRevB.13.4274
56. [56]
  (56) Langreth, D. C.; Perdew, J. P. Phys. Rev. B 1977, 15, 2884. doi: 10.1103/PhysRevB.15.2884
57. [57]
  (57) Becke, A. D. J. Chem. Phys. 1993, 98, 1372. doi: 10.1063/1.464304
58. [58]
  (58) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. doi: 10.1063/1.464913
59. [59]
  (59) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623. doi: 10.1021/j100096a001
60. [60]
  (60) Zhang, I. Y.; Xu, X.; Goddard, W., III. Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 4963. doi: 10.1073/pnas.0901093106
61. [61]
  (61) Görling, A.; Levy, M. Phys. Rev. B 1993, 47, 13105. doi: 10.1103/PhysRevB.47.13105
62. [62]
  (62) Görling, A.; Levy, M. Phys. Rev. A 1994, 50, 196. doi: 10.1103/PhysRevA.50.196
63. [63]
  (63) Zhang, I. Y.; Xu, X.; Jung, Y. S.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 19896. doi: 10.1073/pnas.1115123108
64. [64]
  (64) Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221. doi: 10.1063/1.460205
65. [65]
  (65) Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063. doi: 10.1063/1.473182
66. [66]
  (66) Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374. doi: 10.1063/1.481336
67. [67]
  (67) Cremer, D. Mol. Phys. 2001, 99, 1899. doi: 10.1080/00268970110083564
68. [68]
  (68) Zhang, I. Y.; Su, N. Q.; Brémond, É. A. G.; Adamo, C. J. Chem. Phys. 2012, 136, 174103. doi: 10.1063/1.3703893
69. [69]
  (69) Su, N. Q.; Xu, X. J. Chem. Phys. 2014, 140, 18A512. doi: 10.1063/1.4866457
70. [70]
  (70) Su, N. Q.; Zhang, I. Y.; Xu, X. J. Comput. Chem. 2013, 34, 1759. doi: 10.1002/jcc.23312
71. [71]
  (71) Su, N. Q.; Adamo, C.; Xu, X. J. Chem. Phys. 2013, 139, 174106. doi: 10.1063/1.4827024
72. [72]
  (72) Zhang, I. Y.; Xu, X. J. Phys. Chem. Lett. 2013, 4, 1669. doi: 10.1021/jz400695u
73. [73]
  (73) Zhang, I. Y.; Luo, Y.; Xu, X. J. Chem. Phys. 2010, 133, 104105. doi: 10.1063/1.3488649
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