Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Journal of Chemical Physics

Volumn 144, Issue 22, 2016, Pages

  Kolb, Brian ^a,b   Zhao, Bin ^a   Li, Jun ^c   Jiang, Bin ^d   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b Massachusetts Institute of Technology   (United States)

^c CHONGQING UNIVERSITY   (China)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PHYSICS; MONTE CARLO METHODS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE REACTIONS;

FITTING ERROR; MAPPING FUNCTIONS; NEURAL NETWORK METHOD; POLYATOMIC REACTIONS; QUANTUM SCATTERING; REACTIVE POTENTIALS;

POTENTIAL ENERGY;

EID: 84974698173     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4953560     Document Type: Article

References (55)

1. M. Born and R. Oppenheimer, Ann. Phys. 84, 0457 (1927). 10.1002/andp.19273892002
2. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
3. A. J. C. Varandas, Adv. Chem. Phys. 74, 255 (1988). 10.1002/9780470141236.ch2
4. G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989). 10.1103/RevModPhys.61.669
5. T. Hollebeek, T.-S. Ho, and H. Rabitz, Annu. Rev. Phys. Chem. 50, 537 (1999). 10.1146/annurev.physchem.50.1.537
6. M. A. Collins, Theor. Chem. Acc. 108, 313 (2002). 10.1007/s00214-002-0383-5
7. B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). 10.1080/01442350903234923
8. J. M. Bowman, G. Czakó, and B. Fu, Phys. Chem. Chem. Phys. 13, 8094 (2011). 10.1039/c0cp02722g
9. J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and H. Guo, J. Phys. Chem. A 119, 4667 (2015). 10.1021/acs.jpca.5b02510
10. S. Manzhos, R. Dawes, and T. Carrington, Int. J. Quantum Chem. 115, 1012 (2015). 10.1002/qua.24795
11. M. Majumder, A. S. Ndengue, and R. Dawes, Mol. Phys. 114, 1 (2016). 10.1080/00268976.2015.1096974
12. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995). 10.1021/ja00124a002
13. A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 102, 3586 (1998). 10.1021/jp973084f
14. W. L. Hase, K. Song, and M. S. Gordon, Comput. Sci. Eng. 5, 36 (2003). 10.1109/MCISE.2003.1208640
15. D. Marx and J. Hutter, in in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (Cambridge University Press, Cambridge, 2009).
16. J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. 53, 467 (2002). 10.1146/annurev.physchem.53.091301.150114
17. Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). 10.1063/1.3554905
18. V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013). 10.1021/ct400863t
19. J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 221104 (2013). 10.1063/1.4811109
20. J. Chen, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 154301 (2013). 10.1063/1.4801658
21. B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). 10.1063/1.4817187
22. J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). 10.1063/1.4832697
23. C. M. Handley and P. L. A. Popelier, J. Phys. Chem. A 114, 3371 (2010). 10.1021/jp9105585
24. J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). 10.1039/c1cp21668f
25. L. M. Raff, R. Komanduri, M. Hagan, and S. T. S. Bukkapatnam, Neural Networks in Chemical Reaction Dynamics (Oxford University Press, Oxford, 2012).
26. J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie, and H. Guo, J. Phys. Chem. Lett. 5, 2364 (2014). 10.1021/jz501059m
27. J. Li, J. Chen, D. H. Zhang, and H. Guo, J. Chem. Phys. 140, 044327 (2014). 10.1063/1.4863138
28. A. Li and H. Guo, J. Chem. Phys. 140, 224313 (2014). 10.1063/1.4881943
29. A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014). 10.1021/jp5100507
30. J. Li and H. Guo, Phys. Chem. Chem. Phys. 16, 6753 (2014). 10.1039/c4cp00241e
31. H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014). 10.1063/1.4904859
32. H. Han, H. Song, J. Li, and H. Guo, J. Phys. Chem. A 119, 3400 (2015). 10.1021/acs.jpca.5b01835
33. J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys. 142, 204302 (2015). 10.1063/1.4921412
34. J. Li and H. Guo, J. Chem. Phys. 143, 221103 (2015). 10.1063/1.4937570
35. J. Li and H. Guo, J. Chem. Phys. 143, 214304 (2015). 10.1063/1.4936660
36. J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). 10.1103/PhysRevLett.98.146401
37. J. Behler, J. Chem. Phys. 134, 074106 (2011). 10.1063/1.3553717
38. H. Eshet, R. Z. Khaliullin, T. D. Kühne, J. Behler, and M. Parrinello, Phys. Rev. B 81, 184107 (2010). 10.1103/PhysRevB.81.184107
39. R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler, and M. Parrinello, Phys. Rev. B 81, 100103 (2010). 10.1103/PhysRevB.81.100103
40. N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). 10.1103/PhysRevB.83.153101
41. K. V. J. Jose, N. Artrith, and J. Behler, J. Chem. Phys. 136, 194111 (2012). 10.1063/1.4712397
42. N. Artrith, B. Hiller, and J. Behler, Phys. Status Solidi B 250, 1191 (2013). 10.1002/pssb.201248370
43. T. Morawietz, V. Sharma, and J. Behler, J. Chem. Phys. 136, 064103 (2012). 10.1063/1.3682557
44. T. Morawietz and J. Behler, J. Phys. Chem. A 117, 7356 (2013). 10.1021/jp401225b
45. T. Morawietz and J. Behler, Z. Phys. Chem. 227, 1559 (2013). 10.1524/zpch.2013.0384
46. S. Kondati Natarajan, T. Morawietz, and J. Behler, Phys. Chem. Chem. Phys. 17, 8356 (2015). 10.1039/C4CP04751F
47. M. Gastegger and P. Marquetand, J. Chem. Theory Comput. 11, 2187 (2015). 10.1021/acs.jctc.5b00211
48. J. Behler, Int. J. Quantum Chem. 115, 1032 (2015). 10.1002/qua.24890
49. C. Igel and M. Hüsken, in Proceedings of the Second International ICSC Symposium on Neural Computation, NC'2000 (ICSC Academic Press, 2000), p. 115.
50. M. Riedmiller and H. Braun, in Proceedings of ISCIS VII (Universitat, 1992).
51. J. Nocedal, Math. Comput. 35, 773 (1980). 10.1090/S0025-5718-1980-0572855-7
52. D. H. Zhang and H. Guo, Annu. Rev. Phys. Chem. 67, 135-158 (2016). 10.1146/annurev-physchem-040215-112016
53. A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 104, 7139 (1996). 10.1063/1.471430
54. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys. 140, 234110 (2014). 10.1063/1.4883615
55. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys. 141, 154112 (2014). 10.1063/1.4898100