Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

Journal of Chemical Theory and Computation

Volumn 12, Issue 3, 2016, Pages 1139-1147

  Yao, Kun ^a   Parkhill, John ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84960365255     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b01011     Document Type: Article

References (101)

1. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871 10.1103/PhysRev.136.B864
2. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
3. Chen, M.; Xia, J.; Huang, C.; Dieterich, J. M.; Hung, L.; Shin, I.; Carter, E. A. Comput. Phys. Commun. 2015, 190, 228-230 10.1016/j.cpc.2014.12.021
4. Karasiev, V. V.; Sjostrom, T.; Trickey, S. Comput. Phys. Commun. 2014, 185, 3240-3249 10.1016/j.cpc.2014.08.023
5. Xiang, H.; Zhang, X.; Neuhauser, D.; Lu, G. J. Phys. Chem. Lett. 2014, 5, 1163-1169 10.1021/jz500216t
6. Das, S.; Iyer, M.; Gavini, V. Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 014104 10.1103/PhysRevB.92.014104
7. Chai, J.-D.; Lignères, V. L.; Ho, G.; Carter, E. A.; Weeks, J. D. Chem. Phys. Lett. 2009, 473, 263-267 10.1016/j.cplett.2009.03.064
8. Wellendorff, J.; Lundgaard, K. T.; Jacobsen, K. W.; Bligaard, T. J. Chem. Phys. 2014, 140, 144107 10.1063/1.4870397
9. Fukushima, K. Biol. Cybern. 1980, 36, 193-202 10.1007/BF00344251
10. LeCun, Y.; Bottou, L.; Bengio, Y.; Haffner, P. Proc. IEEE 1998, 86, 2278-2324 10.1109/5.726791
11. Simard, P.; Steinkraus, D.; Platt, J. C. Best practices for convolutional neural networks applied to visual document analysis. Document Analysis and Recognition, 2003. Proceedings. Seventh International Conference on. 2003; pp 958-963.
12. Matsugu, M.; Mori, K.; Mitari, Y.; Kaneda, Y. Neural Networks 2003, 16, 555-559 10.1016/S0893-6080(03)00115-1
13. Hinton, G. E.; Osindero, S.; Teh, Y.-W. Neural Comput. 2006, 18, 1527-1554 10.1162/neco.2006.18.7.1527
14. Ciresan, D.; Meier, U.; Schmidhuber, J. Multi-column deep neural networks for image classification. Computer Vision and Pattern Recognition (CVPR), 2012 IEEE Conference on. 2012; pp 3642-3649.
15. Snyder, J. C.; Rupp, M.; Hansen, K.; Müller, K.-R.; Burke, K. Phys. Rev. Lett. 2012, 108, 253002 10.1103/PhysRevLett.108.253002
16. Huang, C.; Carter, E. A. Phys. Chem. Chem. Phys. 2008, 10, 7109-7120 10.1039/b810407g
17. Lehtomäki, J.; Makkonen, I.; Caro, M. A.; Harju, A.; Lopez-Acevedo, O. J. Chem. Phys. 2014, 141, 234102 10.1063/1.4903450
18. Behler, J.; Parrinello, M. Phys. Rev. Lett. 2007, 98, 146401 10.1103/PhysRevLett.98.146401
19. Handley, C. M.; Popelier, P. L. J. Phys. Chem. A 2010, 114, 3371-3383 10.1021/jp9105585
20. Khaliullin, R. Z.; Eshet, H.; Kühne, T. D.; Behler, J.; Parrinello, M. Nat. Mater. 2011, 10, 693-697 10.1038/nmat3078
21. Lopez-Bezanilla, A.; von Lilienfeld, O. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 235411 10.1103/PhysRevB.89.235411
22. Rupp, M. Int. J. Quantum Chem. 2015, 115, 1058-1073 10.1002/qua.24954
23. Behler, J. Phys. Chem. Chem. Phys. 2011, 13, 17930-17955 10.1039/c1cp21668f
24. Hansen, K.; Biegler, F.; Ramakrishnan, R.; Pronobis, W.; von Lilienfeld, O. A.; Müller, K.-R.; Tkatchenko, A. J. Phys. Chem. Lett. 2015, 6, 2326-2331 10.1021/acs.jpclett.5b00831
25. Wesolowski, T. A.; Warshel, A. J. Phys. Chem. 1993, 97, 8050-8053 10.1021/j100132a040
26. Wesòowski, T. A. Phys. Rev. A: At., Mol., Opt. Phys. 2008, 77, 012504 10.1103/PhysRevA.77.012504
27. Shin, I.; Carter, E. A. Modell. Simul. Mater. Sci. Eng. 2012, 20, 015006 10.1088/0965-0393/20/1/015006
28. Laricchia, S.; Constantin, L. A.; Fabiano, E.; Della Sala, F. J. Chem. Theory Comput. 2014, 10, 164-179 10.1021/ct400836s
29. Shin, I.; Carter, E. A. J. Chem. Phys. 2014, 140, 18A531 10.1063/1.4869867
30. Xia, J.; Carter, E. A. J. Power Sources 2014, 254, 62-72 10.1016/j.jpowsour.2013.12.097
31. Huang, C.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 045126 10.1103/PhysRevB.85.045126
32. Yang, W.; Parr, R. G.; Lee, C. Phys. Rev. A: At., Mol., Opt. Phys. 1986, 34, 4586 10.1103/PhysRevA.34.4586
33. Xia, J.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 235109 10.1103/PhysRevB.86.235109
34. Xia, J.; Huang, C.; Shin, I.; Carter, E. A. J. Chem. Phys. 2012, 136, 084102 10.1063/1.3685604
35. Xia, J.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 045124 10.1103/PhysRevB.91.045124
36. Lembarki, A.; Chermette, H. Phys. Rev. A: At., Mol., Opt. Phys. 1994, 50, 5328 10.1103/PhysRevA.50.5328
37. Karasiev, V. V.; Trickey, S. Comput. Phys. Commun. 2012, 183, 2519-2527 10.1016/j.cpc.2012.06.016
38. Chai, J.-D.; Weeks, J. D. Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 205122 10.1103/PhysRevB.75.205122
39. Chai, J.-D.; Weeks, J. D. J. Phys. Chem. B 2004, 108, 6870-6876 10.1021/jp037716b
40. Iyengar, S. S.; Ernzerhof, M.; Maximoff, S. N.; Scuseria, G. E. Phys. Rev. A: At., Mol., Opt. Phys. 2001, 63, 052508 10.1103/PhysRevA.63.052508
41. Chakraborty, D.; Ayers, P. W. J. Math. Chem. 2011, 49, 1810-1821 10.1007/s10910-011-9860-1
42. Perdew, J. P. Phys. Lett. A 1992, 165, 79-82 10.1016/0375-9601(92)91058-Y
43. Huang, C.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 045206 10.1103/PhysRevB.81.045206
44. Shin, I.; Ramasubramaniam, A.; Huang, C.; Hung, L.; Carter, E. A. Philos. Mag. 2009, 89, 3195-3213 10.1080/14786430903246353
45. Karasiev, V. V.; Trickey, S. Chapter Nine: Frank Discussion of the Status of Ground-State Orbital-Free DFT Adv. Quantum Chem. 2015, 71, 221-245 10.1016/bs.aiq.2015.02.004
46. Karasiev, V. V.; Chakraborty, D.; Shukruto, O. A.; Trickey, S. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 161108 10.1103/PhysRevB.88.161108
47. Karasiev, V. V.; Sjostrom, T.; Trickey, S. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 115101 10.1103/PhysRevB.86.115101
48. Karasiev, V.; Jones, R.; Trickey, S.; Harris, F. E. Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 245120 10.1103/PhysRevB.80.245120
49. Trickey, S.; Karasiev, V.; Jones, R. Int. J. Quantum Chem. 2009, 109, 2943-2952 10.1002/qua.22312
50. Trickey, S.; Karasiev, V. V.; Chakraborty, D. Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 117101 10.1103/PhysRevB.92.117101
51. Xia, J.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 117102 10.1103/PhysRevB.92.117102
52. Chan, G. K.-L.; Cohen, A. J.; Handy, N. C. J. Chem. Phys. 2001, 114, 631-638 10.1063/1.1321308
53. Wang, Y. A.; Carter, E. A. Theoretical methods in condensed phase chemistry; Springer: 2002; pp 117-184.
54. Espinosa Leal, L. A.; Karpenko, A.; Caro, M.; Lopez-Acevedo, O. Phys. Chem. Chem. Phys. 2015, 17, 31463-31471 10.1039/C5CP01211B
55. Constantin, L. A.; Fabiano, E.; Laricchia, S.; Della Sala, F. Phys. Rev. Lett. 2011, 106, 186406 10.1103/PhysRevLett.106.186406
56. Karasiev, V.; Trickey, S.; Harris, F. E. J. Comput.-Aided Mater. Des. 2006, 13, 111-129 10.1007/s10820-006-9019-8
57. García-González, P.; Alvarellos, J. E.; Chacón, E. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 53, 9509-9512 10.1103/PhysRevB.53.9509
58. García-González, P.; Alvarellos, J. E.; Chacón, E. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 57, 4857-4862 10.1103/PhysRevB.57.4857
59. Ke, Y.; Libisch, F.; Xia, J.; Wang, L.-W.; Carter, E. A. Phys. Rev. Lett. 2013, 111, 066402 10.1103/PhysRevLett.111.066402
60. Wang, L.-W.; Teter, M. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 13196-13220 10.1103/PhysRevB.45.13196
61. Wang, Y. A.; Govind, N.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 13465-13471 10.1103/PhysRevB.58.13465
62. Wang, Y. A.; Govind, N.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 60, 16350-16358 10.1103/PhysRevB.60.16350
63. Snyder, J. C.; Rupp, M.; Müller, K.-R.; Burke, K. Int. J. Quantum Chem. 2015, 115, 1102-1114 10.1002/qua.24937
64. Vu, K.; Snyder, J. C.; Li, L.; Rupp, M.; Chen, B. F.; Khelif, T.; Müller, K.-R.; Burke, K. Int. J. Quantum Chem. 2015, 115, 1115-1128 10.1002/qua.24939
65. Snyder, J. C.; Rupp, M.; Hansen, K.; Blooston, L.; Müller, K.-R.; Burke, K. J. Chem. Phys. 2013, 139, 224104 10.1063/1.4834075
66. Sim, E.; Larkin, J.; Burke, K.; Bock, C. W. J. Chem. Phys. 2003, 118, 8140-8148 10.1063/1.1565316
67. Whittingham, T. K.; Burke, K. J. Chem. Phys. 2005, 122, 134108 10.1063/1.1872832
68. Anderson, J. S.; Ayers, P. W.; Hernandez, J. I. R. J. Phys. Chem. A 2010, 114, 8884-8895 10.1021/jp1029745
69. Perdew, J. P.; Ruzsinszky, A.; Sun, J.; Burke, K. J. Chem. Phys. 2014, 140, 18A533 10.1063/1.4870763
70. Levy, M.; Ou-Yang, H. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 625 10.1103/PhysRevA.38.625
71. Chan, G. K.-L.; Handy, N. C. Phys. Rev. A: At., Mol., Opt. Phys. 1999, 59, 2670 10.1103/PhysRevA.59.2670
72. Borgoo, A.; Tozer, D. J. J. Chem. Theory Comput. 2013, 9, 2250-2255 10.1021/ct400129d
73. Lee, D.; Constantin, L. A.; Perdew, J. P.; Burke, K. J. Chem. Phys. 2009, 130, 034107 10.1063/1.3059783
74. García-Aldea, D.; Alvarellos, J. E. Phys. Chem. Chem. Phys. 2012, 14, 1756-1767 10.1039/C2CP23142E
75. Li, L.; Snyder, J. C.; Pelaschier, I. M.; Huang, J.; Niranjan, U.-N.; Duncan, P.; Rupp, M.; Müller, K.-R.; Burke, K. Int. J. Quantum Chem. 2015, 10.1002/qua.25040
76. Huang, P.-S.; Avron, H.; Sainath, T.; Sindhwani, V.; Ramabhadran, B. Kernel methods match Deep Neural Networks on TIMIT. Acoustics, Speech and Signal Processing (ICASSP), 2014 IEEE International Conference on. 2014; pp 205-209.
77. Hornik, K. Neural Networks 1991, 4, 251-257 10.1016/0893-6080(91)90009-T
78. Larochelle, H.; Bengio, Y.; Louradour, J.; Lamblin, P. J. Mach. Learn. Res. 2009, 10, 1-40
79. Hubel, D. H.; Wiesel, T. N. J. Physiol. 1968, 195, 215-243 10.1113/jphysiol.1968.sp008455
80. LeCun, Y.; Bengio, Y.; Hinton, G. Nature 2015, 521, 436-444 10.1038/nature14539
81. Krizhevsky, A.; Sutskever, I.; Hinton, G. E. Imagenet classification with deep convolutional neural networks Advances in neural information processing systems 2012, 1097-1105
82. Parkhill, J. A.; Head-Gordon, M. Mol. Phys. 2010, 108, 513 10.1080/00268971003662896
83. Mezey, P. G. Mol. Phys. 1999, 96, 169-178 10.1080/00268979909482950
84. Zupan, A.; Perdew, J. P.; Burke, K.; Causa, M. Int. J. Quantum Chem. 1997, 61, 835-845 10.1002/(SICI)1097-461X(1997)61:5<835::AID-QUA9>3.3.CO;2-#
85. Kavzoglu, T. Determining optimum structure for artificial neural networks. Proceedings of the 25th Annual Technical Conference and Exhibition of the Remote Sensing Society; 1999; pp 675-682.
86. Kiwiel, K. C. Math. Prog. 2001, 90, 1-25 10.1007/PL00011414
87. Rumelhart, D. E.; Hinton, G. E.; Williams, R. J. Nature 1986, 323, 533-536 10.1038/323533a0
88. Hastie, T.; Tibshirani, R.; Friedman, J.; Franklin, J. Math. Intel. 2005, 27, 83-85
89. Li, M.; Zhang, T.; Chen, Y.; Smola, A. J. Efficient mini-batch training for stochastic optimization Proceedings of the 20th ACM SIGKDD international conference on Knowledge discovery and data mining 2014, 661-670 10.1145/2623330.2623612
90. Shiozaki, T.; Parker, S.; Reynolds, R.; Le, H.-A.; Kim, I.; MacLeod, M.; Kelley, M.; Caldwell, M.; Bates, J. BAGEL, Brilliantly Advanced General Electronic-structure Library.
91. Marques, M. A.; Oliveira, M. J.; Burnus, T. Comput. Phys. Commun. 2012, 183, 2272-2281 10.1016/j.cpc.2012.05.007
92. Lebedev, V. I. Zh. Vychisl. Mater. Mater. Fiz. 1975, 15, 48-54
93. Becke, A. D. J. Chem. Phys. 1988, 88, 2547-2553 10.1063/1.454033
94. Shao, Y. et al. Mol. Phys. 2015, 113, 184-215 10.1080/00268976.2014.952696
95. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
96. Goodfellow, I. J.; Shlens, J.; Szegedy, C. arXiv:1412.6572. arXiv.org e-Print archive 2014, http://arxiv.org/abs/1412.6572v3 (accessed Jan 21, 2016).
97. Burger, H. C.; Schuler, C. J.; Harmeling, S. Image denoising: Can plain Neural Networks compete with BM3D? Computer Vision and Pattern Recognition (CVPR), 2012 IEEE Conference on. 2012; pp 2392-2399.
98. Hung, L.; Huang, C.; Carter, E. A. Commun. Comput. Phys. 2012, 12, 135 10.4208/cicp.190111.090911a
99. Snyder, J. C.; Mika, S.; Burke, K.; Müller, K.-R. Empirical Inference; Springer: 2013; pp 245-259.
100. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098 10.1103/PhysRevA.38.3098
101. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785 10.1103/PhysRevB.37.785