Accurate neural-network-based fitting of full-dimensional N₂ –Ar and N₂–CH₄ two-body potential energy surfaces aimed at spectral simulations

References

• R.J. Bartlett and M. Musiał, Rev. Mod. Phys. 79 (1), 291–352 (2007). doi:10.1103/RevModPhys.79.291
   Web of Science ®Google Scholar
• M.A. Collins, Theor. Chem. Acc. 108 (6), 313–324 (2002). doi:10.1007/s00214-002-0383-5
   Web of Science ®Google Scholar
• Y. Guo, A. Kawano, D.L. Thompson, A.F. Wagner and M. Minkoff, J. Chem. Phys. 121 (11), 5091–5097 (2004). doi:10.1063/1.1777572
   PubMed Web of Science ®Google Scholar
• T.S. Ho and H. Rabitz, J. Chem. Phys. 119 (13), 6433–6442 (2003). doi:10.1063/1.1603219
   Web of Science ®Google Scholar
• C. Qu, Q. Yu and J.M. Bowman, Annu. Rev. Phys. Chem. 69, 151–175 (2018). doi:10.1146/physchem.2018.69.issue-1
   PubMed Web of Science ®Google Scholar
• P.L. Houston, C. Qu, A. Nandi, R. Conte, Q. Yu and J.M. Bowman, J. Chem. Phys. 156 (4), 044120 (2022). doi:10.1063/5.0080506
   PubMedGoogle Scholar
• J. Behler and M. Parrinello, Phys. Rev. Lett. 98 (14), 146401 (2007). doi:10.1103/PhysRevLett.98.146401
   PubMed Web of Science ®Google Scholar
• K.T. Schütt, H.E. Sauceda, P.J. Kindermans, A. Tkatchenko and K.R. Müller, J. Chem. Phys.148 (24), 241722 (2018). doi:10.1063/1.5019779
   PubMed Web of Science ®Google Scholar
• O.T. Unke and M. Meuwly, J. Chem. Theory Comput. 15 (6), 3678–3693 (2019). doi:10.1021/acs.jctc.9b00181
   PubMed Web of Science ®Google Scholar
• Y. Li, Y. Zhai and H. Li, J. Chem. Theory Comput. 19 (5), 1421–1431 (2023). doi:10.1021/acs.jctc.2c01049
   PubMed Web of Science ®Google Scholar
• M. Majumder, S.E. Hegger, R. Dawes, S. Manzhos, X.G. Wang, J. Tucker, J. Li and H. Guo, Mol. Phys. 113 (13-14), 1823–1833 (2015). doi:10.1080/00268976.2015.1015642
   Web of Science ®Google Scholar
• B. Jiang and H. Guo, J. Chem. Phys. 139 (5), 054112 (2013). doi:10.1063/1.4817187
   PubMed Web of Science ®Google Scholar
• J. Li, Z. Varga, D.G. Truhlar and H. Guo, J. Chem. Theory Comput. 16 (8), 4822–4832 (2020). doi:10.1021/acs.jctc.0c00430
   PubMed Web of Science ®Google Scholar
• J.M. Hartmann, H. Tran, R. Armante, C. Boulet, A. Campargue, F. Forget, L. Gianfrani, I. Gordon, S. Guerlet, M. Gustafsson, J.T. Hodges, S. Kassi, D. Lisak, F. Thibault and G.C. Toon, J. Quant. Spectrosc. Radiat. Transf. 213, 178–227 (2018). doi:10.1016/j.jqsrt.2018.03.016
   Web of Science ®Google Scholar
• D.N. Chistikov, A.A. Finenko, S.E. Lokshtanov, S.V. Petrov and A.A. Vigasin, J. Chem. Phys. 151 (19), 194106 (2019). doi:10.1063/1.5125756
   PubMedGoogle Scholar
• D.N. Chistikov, A.A. Finenko, Y.N. Kalugina, S.E. Lokshtanov, S.V. Petrov and A.A. Vigasin, J. Chem. Phys. 155 (6), 064301 (2021). doi:10.1063/5.0060779
   PubMedGoogle Scholar
• A.A. Finenko, B. Bézard, I.E. Gordon, D.N. Chistikov, S.E. Lokshtanov, S.V. Petrov and A.A. Vigasin, Astrophys. J. Suppl. Ser. 258 (2), 33 (2022). doi:10.3847/1538-4365/ac36d3
   Google Scholar
• A.J. Stone, Theory of Intermolecular Forces (Oxford University Press, Oxford, 1997).
   Google Scholar
• J. Behler, J. Chem. Phys. 145 (17), 170901 (2016). doi:10.1063/1.4966192
   PubMed Web of Science ®Google Scholar
• J. Li, B. Jiang and H. Guo, J. Chem. Phys. 139 (20), 204103 (2013). doi:10.1063/1.4832697
   PubMedGoogle Scholar
• A.N. Kolmogorov, Doklady Akademii Nauk. 114, 953–956 (Russian Academy of Sciences, SSSR, 1957).
   Google Scholar
• K. Hornik, Neural Netw. 4 (2), 251–257 (1991). doi:10.1016/0893-6080(91)90009-T
   Web of Science ®Google Scholar
• A. Gorban, Appl. Math. Lett. 11 (3), 45–49 (1998). doi:10.1016/S0893-9659(98)00032-9
   Web of Science ®Google Scholar
• M. Zeiler, M. Ranzato, R. Monga, M. Mao, K. Yang, Q. Le, P. Nguyen, A. Senior, V. Vanhoucke, J. Dean and G. Hinton, in IEEE International Conference on Acoustics, Speech and Signal Processing, 2013, pp. 3517–3521.
   Google Scholar
• P. Ramachandran, B. Zoph and Q.V. Le, arXiv preprint:1710.05941 (2017).
   Google Scholar
• B.J. Braams and J.M. Bowman, Int. Rev. Phys. Chem. 28 (4), 577–606 (2009). doi:10.1080/01442350903234923
   Web of Science ®Google Scholar
• R. Chen, K. Shao, B. Fu and D.H. Zhang, J. Chem. Phys. 152 (20), 204307 (2020). doi:10.1063/5.0010104
   PubMedGoogle Scholar
• B. Fu and D.H. Zhang, Natl. Sci. Rev. 10 (12), nwad321 (2023). doi:10.1093/nsr/nwad321
   PubMedGoogle Scholar
• Z. Xie and J.M. Bowman, J. Chem. Theory Comput. 6 (1), 26–34 (2010). doi:10.1021/ct9004917
   PubMed Web of Science ®Google Scholar
• Y. Paukku, K.R. Yang, Z. Varga and D.G. Truhlar, J. Chem. Phys. 139 (4), 044309 (2013). doi:10.1063/1.4811653
   PubMedGoogle Scholar
• R. Conte, C. Qu and J.M. Bowman, J. Chem. Theory Comput. 11 (4), 1631–1638 (2015). doi:10.1021/acs.jctc.5b00091
   PubMed Web of Science ®Google Scholar
• A. van der Avoird, P.E.S. Wormer, F. Mulder and R.M. Berns, Top. Curr. Chem. 93 (1), 1–51 (1980).
   Google Scholar
• Z. Homayoon, R. Conte, C. Qu and J.M. Bowman, J. Chem. Phys. 143 (8), 084302 (2015). doi:10.1063/1.4929338
   PubMedGoogle Scholar
• B. Yang, P. Zhang, C. Qu, X.H. Wang, P.C. Stancil, J.M. Bowman, N. Balakrishnan, B.M. McLaughlin and R.C. Forrey, J. Phys. Chem. A 122 (6), 1511–1520 (2018). doi:10.1021/acs.jpca.7b09762
   PubMed Web of Science ®Google Scholar
• J.D. Bender, P. Valentini, I. Nompelis, Y. Paukku, Z. Varga, D.G. Truhlar, T. Schwartzentruber and G.V. Candler, J. Chem. Phys. 143 (5), 054304 (2015). doi:10.1063/1.4927571
   PubMed Web of Science ®Google Scholar
• K. He, X. Zhang, S. Ren and J. Sun, in Proceedings of the IEEE International Conference on Computer Vision (ICCV), 2015.
   Google Scholar
• J. Nocedal and S.J. Wright, Numerical Optimization (Springer Verlag, Berlin, 1999).
   Google Scholar
• D.E. Rumelhart, G.E. Hinton and R.J. Williams, Nature 323 (6088), 533–536 (1986). doi:10.1038/323533a0
   Web of Science ®Google Scholar
• M. Pinheiro, F. Ge, N. Ferré, P.O. Dral and M. Barbatti, Chem. Sci. 12, 14396–14413 (2021). doi:10.1039/D1SC03564A
   PubMed Web of Science ®Google Scholar
• G. Montavon, G. Orr and K. Müller, Neural Networks: Tricks of the Trade, 2nd ed. (Springer, LNCS 7700, 2012).
   Google Scholar
• A. Paszke, S. Gross, F. Massa, A. Lerer, J. Bradbury, G. Chanan, T. Killeen, Z. Lin, N. Gimelshein, L. Antiga, A. Desmaison, A. Kopf, E. Yang, Z. DeVito, M. Raison, A. Tejani, S. Chilamkurthy, B. Steiner, L. Fang, J. Bai and S. Chintala, in Advances in Neural Information Processing Systems 32, edited by H. Wallach, H. Larochelle, A. Beygelzimer, F. d-Alchè-Buc, E. Fox, and R. Garnett (NeurIPS 2019, Vancouver, 2019). pp. 8024–8035.
   Google Scholar
• G. Guennebaud, B. Jacob and P. Avery and A. Bachrach and S. Barthelemy, Eigen v3 (2010). http://eigen.tuxfamily.org.
   Google Scholar
• A. Griewank, Evaluating Derivatives: Principles and Techniques of Algorithmic Differentiation (Society for Industrial and Applied Mathematics, Philadelphia, PA, USA, 2000).
   Google Scholar
• S.F. Boys and F. Bernardi, Mol. Phys. 19 (4), 553–566 (1970). doi:10.1080/00268977000101561
   Web of Science ®Google Scholar
• H.J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang and A. Wolf, MOLPRO, version 2010.1, a package of ab initio programs (2010). http://www.molpro.net.
   Google Scholar
• T.H. Dunning, Jr., J. Chem. Phys. 90 (2), 1007–1023 (1989). doi:10.1063/1.456153
   Web of Science ®Google Scholar
• K.A. Peterson, D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100 (10), 7410–7415 (1994). doi:10.1063/1.466884
   Web of Science ®Google Scholar
• A.A. Finenko, D.N. Chistikov, Y.N. Kalugina, E.K. Conway and I.E. Gordon, Phys. Chem. Chem. Phys. 23 (34), 18475–18494 (2021). doi:10.1039/D1CP02161C
   PubMed Web of Science ®Google Scholar
• S. Albert, S. Bauerecker, V. Boudon, L.R. Brown, J.P. Champion, M. Loëte, A. Nikitin and M. Quack, Chem. Phys. 356 (1-3), 131–146 (2009). doi:10.1016/j.chemphys.2008.10.019
   Web of Science ®Google Scholar
• J. Bendtsen and F. Rasmussen, J. Raman Spectrosc. 31 (5), 433–438 (2000). doi:10.1002/(ISSN)1097-4555
   Web of Science ®Google Scholar
• J. Goodman and J. Weare, Commun. Appl. Math. Comput. Sci. 5 (1), 65–80 (2010). doi:10.2140/camcos
   Web of Science ®Google Scholar
• A. Owens, S.N. Yurchenko, A. Yachmenev, J. Tennyson and W. Thiel, J. Chem. Phys. 145 (10), 104305 (2016). doi:10.1063/1.4962261
   PubMedGoogle Scholar
• T.B. Adler, G. Knizia and H.J. Werner, J. Chem. Phys. 127 (22), 221106 (2007). doi:10.1063/1.2817618
   PubMed Web of Science ®Google Scholar
• G. Knizia, T.B. Adler and H.J. Werner, J. Chem. Phys. 130 (5), 054104 (2009). doi:10.1063/1.3054300
   PubMed Web of Science ®Google Scholar
• A.K. Dham, F.R.W. McCourt and W.J. Meath, J. Chem. Phys. 103 (19), 8477–8491 (1995). doi:10.1063/1.470158
   Web of Science ®Google Scholar
• C.R. Munteanu, J.L. Cacheiro and B. Fernández, J. Chem. Phys. 121 (21), 10419–10425 (2004). doi:10.1063/1.1809606
   PubMed Web of Science ®Google Scholar
• R. Candori, F. Pirani and F. Vecchiocattivi, Chem. Phys. Lett. 102 (5), 412–415 (1983). doi:10.1016/0009-2614(83)87434-X
   Web of Science ®Google Scholar
• K. Refson, G.C. Lie and E. Clementi, J. Chem. Phys. 87 (6), 3634–3638 (1987). doi:10.1063/1.452959
   Web of Science ®Google Scholar
• M. Frenkel and K.N. Marsh, editors, Virial Coefficients of Pure Gases and Mixtures, Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, New Series. Group IV, Physical Chemistry, Vol. 21.A-B (Springer, London, England, 2002).
   Google Scholar
• L. Frommhold, Collision Induced Absorption in Gases (Cambridge University Press, Cambridge, 2006).
   Google Scholar
• Y. Wang, X. Huang, B.C. Shepler, B.J. Braams and J.M. Bowman, J. Chem. Phys. 134 (9), 094509 (2011). doi:10.1063/1.3554905
   PubMed Web of Science ®Google Scholar
• P. Schofield, Phys. Rev. Lett. 4 (5), 239–240 (1960). doi:10.1103/PhysRevLett.4.239
   Web of Science ®Google Scholar
• J. Van Kranendonk, Physica 23, 825 (1957). doi:10.1016/S0031-8914(57)94898-X
   Google Scholar
• P. Dore and A. Filabozzi, Can. J. Phys. 65, 90–93 (1987). doi:10.1139/p87-016
   Web of Science ®Google Scholar
• G. Moreau, Ph. D. thesis, Université de Rennes, 1999.
   Google Scholar
• U. Buontempo, A. Filabozzi and P. Maselli, Mol. Phys. 67 (3), 517–523 (1989). doi:10.1080/00268978900101261
   Web of Science ®Google Scholar
• S.P. Reddy and C.W. Cho, Can. J. Phys. 43, 2331 (1965). doi:10.1139/p65-223
   Web of Science ®Google Scholar
• M.M. Shapiro and H.P. Gush, Can. J. Phys. 44, 949 (1966). doi:10.1139/p66-079
   Web of Science ®Google Scholar
• C. Qu, R. Conte, P.L. Houston and J.M. Bowman, Phys. Chem. Chem. Phys. 17 (12), 8172–8181 (2015). doi:10.1039/C4CP05913A
   PubMed Web of Science ®Google Scholar
• L. Zhang, S. Zhang, A. Owens, S.N. Yurchenko and P.O. Dral, Sci. Data 9 (1), 84 (2022). doi:10.1038/s41597-022-01185-w
   PubMedGoogle Scholar
• H. Kim, J.Y. Park and S. Choi, Sci. Data 6 (1), 109 (2019). doi:10.1038/s41597-019-0121-7
   PubMedGoogle Scholar
• J.S. Smith, R. Zubatyuk, B. Nebgen, N. Lubbers, K. Barros, A.E. Roitberg, O. Isayev and S. Tretiak, Sci. Data 7 (1), 134 (2020). doi:10.1038/s41597-020-0473-z
   PubMedGoogle Scholar
• Smithsonian Institution High Performance Computing Cluster, doi:10.25572/SIHPC
   Google Scholar
• J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865–3868 (1996). doi:10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102 (7), 073005 (2009). doi:10.1103/PhysRevLett.102.073005
   PubMed Web of Science ®Google Scholar
• A.S. Christensen and O.A. von Lilienfeld, Mach. Learn. Sci. Technol. 1 (4), 045018 (2020). doi:10.1088/2632-2153/abba6f
   Google Scholar