Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen T, Manthe U (2017)
Journal of Chemical Physics 147(8): 84105.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Autor*in
Einrichtung
Abstract / Bemerkung
An approach for the construction of vibronically coupled potential energy surfaces describing reactive collisions is proposed. The scheme utilizes neural networks to obtain the elements of the diabatic potential energy matrix. The training of the neural network employs a diabatization by the Ansatz approach and is solely based on adiabatic electronic energies. Furthermore, no system-specific symmetry consideration is required. As the first example, the H-2 + Cl -> H + HCl reaction, which shows a conical intersection in the entrance channel, is studied. The capability of the approach to accurately reproduce the adiabatic reference energies is investigated. The accuracy of the fit is found to crucially depend on the number of data points as well as the size of the neural network. 5000 data points and a neural network with two hidden layers and 40 neurons in each layer result in a fit with a root mean square error below 1 meV for the relevant geometries. The coupled diabatic potential energies are found to vary smoothly with the coordinates, but the conical intersection is erroneously represented as a very weakly avoided crossing. This shortcoming can be avoided if symmetry constraints for the coupling potential are incorporated into the neural network design. Published by AIP Publishing.
Erscheinungsjahr
2017
Zeitschriftentitel
Journal of Chemical Physics
Band
147
Ausgabe
8
Art.-Nr.
84105
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2914103
Zitieren
Lenzen T, Manthe U. Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics. 2017;147(8): 84105.
Lenzen, T., & Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics, 147(8), 84105. doi:10.1063/1.4997995
Lenzen, Tim, and Manthe, Uwe. 2017. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. Journal of Chemical Physics 147 (8): 84105.
Lenzen, T., and Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics 147:84105.
Lenzen, T., & Manthe, U., 2017. Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics, 147(8): 84105.
T. Lenzen and U. Manthe, “Neural network based coupled diabatic potential energy surfaces for reactive scattering”, Journal of Chemical Physics, vol. 147, 2017, : 84105.
Lenzen, T., Manthe, U.: Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics. 147, : 84105 (2017).
Lenzen, Tim, and Manthe, Uwe. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. Journal of Chemical Physics 147.8 (2017): 84105.
Daten bereitgestellt von European Bioinformatics Institute (EBI)
3 Zitationen in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices.
Xie C, Zhu X, Yarkony DR, Guo H., J Chem Phys 149(14), 2018
PMID: 30316273
Xie C, Zhu X, Yarkony DR, Guo H., J Chem Phys 149(14), 2018
PMID: 30316273
Construction of diabatic energy surfaces for LiFH with artificial neural networks.
Guan Y, Fu B, Zhang DH., J Chem Phys 147(22), 2017
PMID: 29246076
Guan Y, Fu B, Zhang DH., J Chem Phys 147(22), 2017
PMID: 29246076
A neural-network potential through charge equilibration for WS2: From clusters to sheets.
Hafizi R, Ghasemi SA, Hashemifar SJ, Akbarzadeh H., J Chem Phys 147(23), 2017
PMID: 29272935
Hafizi R, Ghasemi SA, Hashemifar SJ, Akbarzadeh H., J Chem Phys 147(23), 2017
PMID: 29272935
67 References
Daten bereitgestellt von Europe PubMed Central.
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction.
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction.
Zhou Y, Fu B, Wang C, Collins MA, Zhang DH., J Chem Phys 134(6), 2011
PMID: 21322696
Zhou Y, Fu B, Wang C, Collins MA, Zhang DH., J Chem Phys 134(6), 2011
PMID: 21322696
Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
AUTHOR UNKNOWN, 0
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
Bowman JM, Czako G, Fu B., Phys Chem Chem Phys 13(18), 2011
PMID: 21399779
Bowman JM, Czako G, Fu B., Phys Chem Chem Phys 13(18), 2011
PMID: 21399779
Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.
Xie Z, Bowman JM, Zhang X., J Chem Phys 125(13), 2006
PMID: 17029446
Xie Z, Bowman JM, Zhang X., J Chem Phys 125(13), 2006
PMID: 17029446
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.
Czako G, Shepler BC, Braams BJ, Bowman JM., J Chem Phys 130(8), 2009
PMID: 19256605
Czako G, Shepler BC, Braams BJ, Bowman JM., J Chem Phys 130(8), 2009
PMID: 19256605
Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface.
Czako G, Bowman JM., Science 334(6054), 2011
PMID: 22021853
Czako G, Bowman JM., Science 334(6054), 2011
PMID: 22021853
Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.
Czako G, Bowman JM., Proc. Natl. Acad. Sci. U.S.A. 109(21), 2012
PMID: 22566657
Czako G, Bowman JM., Proc. Natl. Acad. Sci. U.S.A. 109(21), 2012
PMID: 22566657
Raff, 2012
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Recent Advances in Quantum Dynamics of Bimolecular Reactions.
Zhang DH, Guo H., Annu Rev Phys Chem 67(), 2016
PMID: 26980305
Zhang DH, Guo H., Annu Rev Phys Chem 67(), 2016
PMID: 26980305
A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks.
Chen J, Xu X, Xu X, Zhang DH., J Chem Phys 138(15), 2013
PMID: 23614417
Chen J, Xu X, Xu X, Zhang DH., J Chem Phys 138(15), 2013
PMID: 23614417
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems.
Li J, Jiang B, Guo H., J Chem Phys 139(20), 2013
PMID: 24289340
Li J, Jiang B, Guo H., J Chem Phys 139(20), 2013
PMID: 24289340
Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD.
Li J, Song H, Guo H., Phys Chem Chem Phys 17(6), 2015
PMID: 25571941
Li J, Song H, Guo H., Phys Chem Chem Phys 17(6), 2015
PMID: 25571941
AUTHOR UNKNOWN, 0
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.
Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H., J Chem Phys 142(20), 2015
PMID: 26026442
Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H., J Chem Phys 142(20), 2015
PMID: 26026442
Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks.
Kolb B, Zhao B, Li J, Jiang B, Guo H., J Chem Phys 144(22), 2016
PMID: 27305992
Kolb B, Zhao B, Li J, Jiang B, Guo H., J Chem Phys 144(22), 2016
PMID: 27305992
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction.
Alexander MH, Capecchi G, Werner HJ., Science 296(5568), 2002
PMID: 11976448
Alexander MH, Capecchi G, Werner HJ., Science 296(5568), 2002
PMID: 11976448
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.
Meng Q, Faraji S, Vendrell O, Meyer HD., J Chem Phys 137(13), 2012
PMID: 23039594
Meng Q, Faraji S, Vendrell O, Meyer HD., J Chem Phys 137(13), 2012
PMID: 23039594
Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study.
Wu G, Neville SP, Schalk O, Sekikawa T, Ashfold MN, Worth GA, Stolow A., J Chem Phys 144(1), 2016
PMID: 26747808
Wu G, Neville SP, Schalk O, Sekikawa T, Ashfold MN, Worth GA, Stolow A., J Chem Phys 144(1), 2016
PMID: 26747808
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.
Meng Q, Meyer HD., J Chem Phys 138(1), 2013
PMID: 23298047
Meng Q, Meyer HD., J Chem Phys 138(1), 2013
PMID: 23298047
Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.
Xu X, Zheng J, Yang KR, Truhlar DG., J. Am. Chem. Soc. 136(46), 2014
PMID: 25348802
Xu X, Zheng J, Yang KR, Truhlar DG., J. Am. Chem. Soc. 136(46), 2014
PMID: 25348802
AUTHOR UNKNOWN, 0
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.
Li SL, Xu X, Hoyer CE, Truhlar DG., J Phys Chem Lett 6(17), 2015
PMID: 26267410
Li SL, Xu X, Hoyer CE, Truhlar DG., J Phys Chem Lett 6(17), 2015
PMID: 26267410
AUTHOR UNKNOWN, 0
Domcke, 2004
Effects of higher order Jahn-Teller coupling on the nuclear dynamics.
Viel A, Eisfeld W., J Chem Phys 120(10), 2004
PMID: 15267319
Viel A, Eisfeld W., J Chem Phys 120(10), 2004
PMID: 15267319
Higher order (A+E) multiply sign in circle e pseudo-Jahn-Teller coupling.
Eisfeld W, Viel A., J Chem Phys 122(20), 2005
PMID: 15945734
Eisfeld W, Viel A., J Chem Phys 122(20), 2005
PMID: 15945734
AUTHOR UNKNOWN, 0
Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.
Eisfeld W, Vieuxmaire O, Viel A., J Chem Phys 140(22), 2014
PMID: 24929376
Eisfeld W, Vieuxmaire O, Viel A., J Chem Phys 140(22), 2014
PMID: 24929376
A reinterpretation of the electronic spectrum of pyrrole: a quantum dynamics study.
Neville SP, Worth GA., J Chem Phys 140(3), 2014
PMID: 25669389
Neville SP, Worth GA., J Chem Phys 140(3), 2014
PMID: 25669389
Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.
Zhu X, Yarkony DR., J Chem Phys 140(2), 2014
PMID: 24437870
Zhu X, Yarkony DR., J Chem Phys 140(2), 2014
PMID: 24437870
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band.
Xie C, Ma J, Zhu X, Zhang DH, Yarkony DR, Xie D, Guo H., J Phys Chem Lett 5(7), 2014
PMID: 26274448
Xie C, Ma J, Zhu X, Zhang DH, Yarkony DR, Xie D, Guo H., J Phys Chem Lett 5(7), 2014
PMID: 26274448
Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band.
Xie C, Zhu X, Ma J, Yarkony DR, Xie D, Guo H., J Chem Phys 142(9), 2015
PMID: 25747050
Xie C, Zhu X, Ma J, Yarkony DR, Xie D, Guo H., J Chem Phys 142(9), 2015
PMID: 25747050
Permutation invariant polynomial neural network approach to fitting potential energy surfaces.
Jiang B, Guo H., J Chem Phys 139(5), 2013
PMID: 23927248
Jiang B, Guo H., J Chem Phys 139(5), 2013
PMID: 23927248
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Atom-centered symmetry functions for constructing high-dimensional neural network potentials.
Behler J., J Chem Phys 134(7), 2011
PMID: 21341827
Behler J., J Chem Phys 134(7), 2011
PMID: 21341827
AUTHOR UNKNOWN, 0
Training feedforward networks with the Marquardt algorithm.
Hagan MT, Menhaj MB., IEEE Trans Neural Netw 5(6), 1994
PMID: 18267874
Hagan MT, Menhaj MB., IEEE Trans Neural Netw 5(6), 1994
PMID: 18267874
Haykin, 1999
AUTHOR UNKNOWN, 0
Interpolation of diabatic potential energy surfaces.
Evenhuis CR, Collins MA., J Chem Phys 121(6), 2004
PMID: 15281848
Evenhuis CR, Collins MA., J Chem Phys 121(6), 2004
PMID: 15281848
Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces.
Evenhuis CR, Lin X, Zhang DH, Yarkony D, Collins MA., J Chem Phys 123(13), 2005
PMID: 16223278
Evenhuis CR, Lin X, Zhang DH, Yarkony D, Collins MA., J Chem Phys 123(13), 2005
PMID: 16223278
Interpolation of multidimensional diabatic potential energy matrices.
Godsi O, Evenhuis CR, Collins MA., J Chem Phys 125(10), 2006
PMID: 16999513
Godsi O, Evenhuis CR, Collins MA., J Chem Phys 125(10), 2006
PMID: 16999513
Material in PUB:
Teil dieser Dissertation
Neural network based vibronic and spin-orbit coupled diabatic potentials for polyatomic reactive scattering
Lenzen T (2019)
Bielefeld: Universität Bielefeld.
Lenzen T (2019)
Bielefeld: Universität Bielefeld.
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Quellen
PMID: 28863526
PubMed | Europe PMC
Suchen in