Automated construction of potential energy surfaces

Molecular Physics

Volumn 114, Issue 1, 2016, Pages 1-18

  Majumder, Moumita ^a   Ndengue, Steve Alexandre ^a   Dawes, Richard ^a  

^a MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

Author keywords

automated; IMLS; PES; van derWaals

Indexed keywords

AUTOMATION; CLUSTER COMPUTING; ELECTRONIC STRUCTURE; ITERATIVE METHODS; MOLECULAR PHYSICS; POLYETHYLENES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

AUTOMATED; AUTOMATED CONSTRUCTION; COUPLED ELECTRONIC STATE; HIGH-PERFORMANCE COMPUTING CLUSTERS; IMLS; INTERPOLATING MOVING LEAST SQUARES; MOLECULAR POTENTIAL ENERGIES; VAN DER WAALS;

LEAST SQUARES APPROXIMATIONS;

EID: 84945307409     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1096974     Document Type: Article

References (115)

1. W. Domcke, D. Yarkony, and, H. Köppel., Conical Intersections: Electronic Structure, Dynamics & Spectroscopy (World Scientific, Singapore, 2004), Vol. 15.
2. A.W. Jasper, and, R. Dawes,. J. Chem. Phys. 139 (15), 154313 (2013).
3. W.L. Hase, K. Song, and, M.S. Gordon,. Comput. Sci. Eng. 5 (4), 36-44 (2003).
4. A. Gaenko, A. DeFusco, S.A. Varganov, T.J. Martínez, and, M.S. Gordon,. J. Phys. Chem. A 118 (46), 10902-10908 (2014).
5. N. Sathyamurthy, and, L.M. Raff,. J. Chem. Phys. 63, 464 (1975).
6. C. Xu, D. Xie, D.H. Zhang, S.Y. Lin, and, H. Guo,. J. Chem. Phys. 122 (24), 244305 (2005).
7. D.R. McLaughlin, and, D.L. Thompson,. J. Chem. Phys. 59 (8), 4393-4405 (1973).
8. A. Varandas,. J. Chem. Phys. 138 (13), 134117 (2013).
9. T. Hollebeek, T.S. Ho, and, H. Rabitz,. Annu. Rev. Phys. Chem. 50, 537 (1999).
10. J. Ischtwan, and, M.A. Collins,. J. Chem. Phys. 100, 8080 (1994).
11. M.A. Collins,. Theo. Chem. Acc. 108, 313 (2002).
12. O. Tishchenko, and, D.G. Truhlar,. J. Chem. Phys. 132 (8), 084109 (2010).
13. R. Dawes, D.L. Thompson, Y. Guo, A.F. Wagner, and, M. Minkoff,. J. Chem. Phys. 126, 184108 (2007).
14. R. Dawes, D.L. Thompson, A.F. Wagner, and, M. Minkoff,. J. Chem. Phys. 128, 084107 (2008).
15. R. Dawes, A.F. Wagner, and, D.L. Thompson,. J. Phys. Chem. 113, 4709 (2009).
16. R. Dawes, X.G. Wang, A.W. Jasper, and, T. Carrington, Jr.,. J. Chem. Phys. 133, 134304 (2010).
17. J.P. Camden, R. Dawes, and, D.L. Thompson,. J. Phys. Chem. A 113 (16), 4626-4630 (2009).
18. R. Dawes, A. Passalacqua, A.F. Wagner, T.D. Sewell, M. Minkoff, and, D.L. Thompson,. J. Chem. Phys. 130 (14), 144107 (2009).
19. T. Ishida, and, G.C. Schatz,. Chem. Phys. Lett. 314 (3), 369-375 (1999).
20. G.G. Maisuradze, and, D.L. Thompson,. J. Phys. Chem. A 107, 7118 (2003).
21. G.G. Maisuradze, D.L. Thompson, A.F. Wagner, and, M. Minkoff,. J. Chem. Phys. 119, 10002 (2003).
22. A. Kawano, I.V. Tokmakov, D.L. Thompson, A.F. Wagner, and, M. Minkoff,. J. Chem. Phys. 124, 054105 (2006).
23. I.V. Tokmakov, A.F. Wagner, M. Minkoff, and, D.L. Thompson,. Theo. Chem. Acc. 118, 755 (2007).
24. Y. Guo, I.V. Tokmakov, D.L. Thompson, A.F. Wagner, and, M. Minkoff,. J. Chem. Phys. 127, 214106 (2007).
25. J.D. Bender, S. Doriaswamy, D.G. Truhlar, and, G.V. Candler,. J. Chem. Phys. 104, 054302 (2014).
26. J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, and, A.J.C. Varandas., Molecular Potential Energy Functions (John Wiley, New York, 1984).
27. A.J.C. Varandas,. Adv. Chem. Phys. 74, 255 (1988).
28. B.J. Braams, and, J.M. Bowman,. Int. Rev. Phys. Chem. 28, 577 (2009).
29. Z. Xie, and, J.M. Bowman,. J. Chem. Theory Comput. 6, 26 (2010).
30. J.M. Bowman, G. Czakó, and, B. Fu,. Phys. Chem. Chem. Phys. 13, 8094 (2011).
31. L.M. Raff, R. Komanduri, M. Hagan, and, S.T.S. Bukkapatnam,. Neural Networks in Chemical Reaction Dynamics (Oxford University Press, Oxford, 2012).
32. J. Behler,. Phys. Chem. Chem. Phys. 13 (40), 17930-17955 (2011).
33. S. Manzhos, R. Dawes, and, T. Carrington, Jr., Int. J. Quantum Chem. 115, 1012 (2015).
34. S. Manzhos, X. Wang, R. Dawes, and, T. Carrington,. J. Phys. Chem. A 110 (16), 5295-5304 (2006).
35. C.M. Handley, and, P.L. Popelier,. J. Phys. Chem. A 114 (10), 3371-3383 (2010).
36. J. Li, J. Chen, D.H. Zhang, and, H. Guo,. J. Chem. Phys. 140 (4), 044327 (2014).
37. B. Jiang, and, H. Guo,. J. Chem. Phys. 139, 054112 (2013).
38. J. Li, B. Jiang, and, H. Guo,. J. Chem. Phys. 139, 204103 (2013).
39. J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and, H. Guo., J. Phys. Chem. A (2015).
40. E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and, D. Sorensen,. LAPACK Users Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999).
41. J.M. Bowman, X. Wang, and, Z. Homayoon,. J. Mol. Spectrosc. 311, 2 (2015).
42. R. Conte, C. Qu, and, J.M. Bowman,. J. Chem. Theory Comput. 11 (4), 1631 (2015).
43. Z.H. Zhou, J. Wu, and, W. Tang,. Artificial Intelligence 137 (1), 239-263 (2002).
44. X. Zhu, and, D.R. Yarkony,. J. Chem. Phys. 140 (2), 024112 (2014).
45. M.A. Collins, O. Godsi, S. Liu, and, D.H. Zhang,. J. Chem. Phys. 135 (23), 234307 (2011).
46. J.M. Bowman, S. Carter, and, X. Huang,. Int. Rev. Phys. Chem. 22 (3), 533-549 (2003).
47. J. Li, S. Carter, J.M. Bowman, R. Dawes, D. Xie, and, H. Guo,. J. Phys. Chem. Lett. 5 (13), 2364-2369 (2014).
48. R. Dawes, P. Lolur, A. Li, B. Jiang, and, H. Guo,. J. Chem. Phys. 139, 201103 (2013).
49. M. Majumder, S.E. Hegger, R. Dawes, S. Manzhos, X.G. Wang, T. Carrington, Jr., J. Li, and, H. Guo., Mol. Phys. 113 (13-14), 1823-1833 (2015).
50. T.L. Nguyen, J. Li, R. Dawes, J.F. Stanton, and, H. Guo,. J. Phys. Chem. A 117 (36), 8864-8872 (2013).
51. J. Li, R. Dawes, and, H. Guo,. J. Chem. Phys. 137 (9), 094304 (2012).
52. J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and, H. Guo,. J. Phys. Chem. 119, 4667 (2015).
53. T.J. Lee,. Chem. Phys. Lett. 372, 362 (2003).
54. H.J. Werner,. Adv. Chem. Phys. 69, 1 (1987).
55. M.P. Deskevich, D.J. Nesbitt, and, H.J. Werner,. J. Chem. Phys. 120 (16), 7281-7289 (2004).
56. R. Dawes, A.W. Jasper, C. Tao, C. Richmond, C. Mukarakate, S.H. Kable, and, S.A. Reid,. J. Phys. Chem. Lett. 1 (3), 641-646 (2010).
57. B.J. Barker, I.O. Antonov, J.M. Merritt, V.E. Bondybey, M.C. Heaven, and, R. Dawes,. J. Chem. Phys. 137 (21), 214313 (2012).
58. Y.G. Khait, W. Jiang, and, M.R. Hoffmann,. Chem. Phys. Lett. 493 (1), 1-10 (2010).
59. J. Li, and, H. Guo,. Chin. J. Chem. Phys. 26, 627 (2013).
60. L. Kong, F.A. Bischoff, and, E.F. Valeev,. Chem. Rev. 112, 75 (2011).
61. T. Shiozaki, G. Knizia, and, H.J. Werner,. J. Chem. Phys. 134 (3), 034113 (2011).
62. R. Dawes, X.G. Wang, and, T. Carrington, Jr., J. Phys. Chem. A 117, 7612 (2013).
63. G. Vissers, P. Wormer, and, A. Van Der Avoird,. Phys. Chem. Chem. Phys. 5 (21), 4767-4771 (2003).
64. A. van der Avoird, P.E. Wormer, and, R. Moszynski,. Chem. Rev. 94 (7), 1931-1974 (1994).
65. J. Brown, X.G. Wang, R. Dawes, and, T. Carrington, Jr., J. Chem. Phys. 136, 134306 (2012).
66. J. Brown, X.G. Wang, T. Carrington, Jr, G.S., Grubbs, and, R. Dawes,. J. Chem. Phys. 140, 114303 (2014).
67. T. Shiozaki, and, H.J. Werner,. J. Chem. Phys. 133 (14), 141103 (2010).
68. R. Siebert, R. Schinke, and, M. Bittererová,. Phys. Chem. Chem. Phys. 3 (10), 1795-1798 (2001).
69. D. Babikov, B.K. Kendrick, R.B. Walker, R.T. Pack, P. Fleurat-Lesard, and, R. Schinke,. J. Chem. Phys. 118 (14), 6298-6308 (2003).
70. M. Ayouz, and, D. Babikov,. J. Chem. Phys. 138 (16), 164311 (2013).
71. R. Dawes, P. Lolur, J. Ma, and, H. Guo,. J. Chem. Phys. 135 (8), 081102 (2011).
72. V.G. Tyuterev, R.V. Kochanov, S.A. Tashkun, F. Holka, and, P.G. Szalay,. J. Chem. Phys. 139 (13), 134307 (2013).
73. V.G. Tyuterev, R. Kochanov, A. Campargue, S. Kassi, D. Mondelain, A. Barbe, E. Starikova, M. De Backer, P. Szalay, and, S. Tashkun,. Phys. Rev. Lett. 113 (14), 143002 (2014).
74. R. Dawes, P. Lolur, A. Li, B. Jiang, and, H. Guo,. J. Chem. Phys. 139 (20), 201103 (2013).
75. R. Dawes, B. Jiang, and, H. Guo,. J. Am. Chem. Soc. 137, 50 (2015).
76. R. Sivaramakrishnan, J.V. Michael, A.F. Wagner, R. Dawes, A.W. Jasper, L.B. Harding, Y. Georgievskii, and, S. Klippenstein,. J. Combust. Flame 158, 618 (2011).
77. H.M. Netzloff, M.A. Collins, and, M.S. Gordon,. J. Chem. Phys. 124 (15), 154104 (2006).
78. I.M. Sobol,. USSR Comput. Math. Math. Phys. 16, 236 (1976).
79. Y. Li, Z. Sun, B. Jiang, D. Xie, R. Dawes, and, H. Guo,. J. Chem. Phys. 141 (8), 081102 (2014).
80. W. Xie, L. Liu, Z. Sun, H. Guo, and, R. Dawes,. J. Chem. Phys. 142 (6), 064308 (2015).
81. Z. Sun, D. Yu, W. Xie, J. Hou, R. Dawes, and, H. Guo,. J. Chem. Phys. 142 (17), 174312 (2015).
82. M. Lepers, B. Bussery-Honvault, and, O. Dulieu., J. Chem. Phys. 137 (23), 234-305 (2012).
83. P. Lolur, and, R. Dawes,. J. Chem. Educ. 91 (8), 1181-1184 (2014).
84. A.W. Jasper., J. Phys. Chem. A 119 (28), 7339-7351 (2015).
85. A. Jasper., Bull. Am. Phys. Soc. 60 (1), B26.00001 (2015).
86. J.T. Hougen, and, N. Ohashi,. J. Mol. Spectrosc. 109 (1), 134-165 (1985).
87. R. Marquardt, and, M. Quack,. J. Chem. Phys. 109 (24), 10628-10643 (1998).
88. R. Marquardt, and, M. Quack,. J. Phys. Chem. A 108 (15), 3166-3181 (2004).
89. A.V. Nikitin, M. Rey, and, V.G. Tyuterev,. Chem. Phys. Lett. 501 (4), 179-186 (2011).
90. A.J. Binder, R. Dawes, A.W. Jasper, and, J.P. Camden,. J. Phys. Chem. Lett. 1 (19), 2940-2945 (2010).
91. A. Li, D. Xie, R. Dawes, A.W. Jasper, J. Ma, and, H. Guo,. J. Chem. Phys. 133 (14), 144306 (2010).
92. X.G. Wang, T. Carrington, R. Dawes, and, A.W. Jasper,. J. Mol. Spectrosc. 268 (1), 53-65 (2011).
93. C. Tao, C. Richmond, C. Mukarakate, R. Dawes, S.H. Kable, and, S.A. Reid,. J. Chem. Phys. 135 (10), 104315 (2011).
94. C. Richmond, C. Tao, C. Mukarakate, R. Dawes, E.C. Brown, S.H. Kable, and, S.A. Reid,. J. Chem. Phys. 135 (10), 104316 (2011).
95. J. Ma, H. Guo, and, R. Dawes,. Phys. Chem. Chem. Phys. 14 (35), 12090-12093 (2012).
96. C. Tao, C.A. Richmond, C. Mukarakate, S.H. Kable, G.B. Bacskay, E.C. Brown, R. Dawes, P. Lolur, and, S.A. Reid,. J. Chem. Phys. 137 (10), 104307 (2012).
97. J.W. Perry, R. Dawes, A.F. Wagner, and, D.L. Thompson,. J. Chem. Phys. 139 (8), 084319 (2013).
98. H.D. Meyer, U. Manthe, and, L.S. Cederbaum,. Chem. Phys. Lett. 165, 73 (1990).
99. M.H. Beck, A. Jäckle, G.A. Worth, and, H.D. Meyer,. Phys. Rep. 324, 1 (2000).
100. D.O. Harris, G.G. Engerholm, and, W.D. Gwinn,. J. Chem. Phys. 43, 1515 (1965).
101. A.S. Dickinson, and, P.R. Certain,. J. Chem. Phys. 49, 4209 (1968).
102. J.C. Light, and, T. Carrington, Jr., Adv. Chem. Phys. 114, 263 (2000).
103. H.D. Meyer, F. Gatti, and, G.A. Worth, editors,. Multidimensional Quantum Dynamics: MCTDH Theory and Applications (Wiley-VCH, Weinheim, 2009).
104. A. Leclerc, and, T. Carrington, Jr., J. Chem. Phys. 140, 174111 (2014).
105. T. Carrington, Jr., Can. J. Phys. 93, 589 (2015).
106. A. Jäckle, and, H.D. Meyer,. J. Chem. Phys. 104, 7974 (1996).
107. A. Jäckle, and, H.D. Meyer,. J. Chem. Phys. 109, 3772 (1998).
108. D. Peláez, and, H.D. Meyer,. J. Chem. Phys. 138 (1), 014108 (2013).
109. S.A. Ndengué, R. Dawes, and, F. Gatti., J. Phys. Chem. A (2015).
110. A.M. Arthurs, and, A. Dalgarno,. Proc. R. Soc. London A256, 540 (1960).
111. S. Green,. J. Chem. Phys. 62, 2271 (1975).
112. J.M. Hutson, and, S. Green.,. MOLSCAT, ver. 14, distributed by Collabor. Comp. Proj. 6, Daresbury lab, UK, Eng. Phys. Sci. Res. Council 1994.
113. G. Worth, M. Beck, A. Jäckle, and, H.D. Meyer., The MCTDH Package, Version 8.2, (2000), University of Heidelberg, Heidelberg, Germany. H.-D. Meyer, Version 8.3 (2002), Version 8.4 (2007), O. Vendrell and H.-D. Meyer, Version 8.5 (2011) 2007. http://mctdh.uni-hd.de.
114. F. Gatti, C. Iung, M. Menou, Y. Justum, A. Nauts, and, X. Chapuisat,. J. Chem. Phys. 108, 8804 (1998).
115. F. Gatti, C. Iung, M. Menou, and, X. Chapuisat,. J. Chem. Phys. 108, 8821 (1998).