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Using neural networks to represent potential surfaces as sums of products
Abstract
By using exponential activation functions with a neural network (NN) method we show that it is possible to fit potentials to a sum-of-products form. The sum-of-products form is desirable because it reduces the cost of doing the quadratures required for quantum dynamics calculations. It also greatly facilitates the use of the multiconfiguration time dependent Hartree method. Unlike potfit product representation algorithm, the new NN approach does not require using a grid of points. It also produces sum-of-products potentials with fewer terms. As the number of dimensions is increased, we expect the advantages of the exponential NN idea to become more significant.
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Cites
On the approximate realization of continuous mappings by neural networks
Funahashi, K.-I. (1989) · Neural Networks · doi:10.1016/0893-6080(89)90003-8 · Cited by 4,206
Cited by
On representing chemical environments
Bartók, A. P., Kondor, R., & Csányi, G. (2013) · Physical Review B · doi:10.1103/physrevb.87.184115 · Cited by 2,572
Constructing high‐dimensional neural network potentials: A tutorial review
Behler, J. (2015) · International Journal of Quantum Chemistry · doi:10.1002/qua.24890 · Cited by 884
Four Generations of High-Dimensional Neural Network Potentials
Behler, J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00868 · Cited by 873
Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., von Lilienfeld, O. A., Müller, K.-R., & Tkatchenko, A. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00831 · Cited by 815
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Behler, J. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp21668f · Cited by 781
Metadata
- Authors
- Manzhos, S., & Carrington, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-11-16
- Volume
- 125
- Issue
- 19
- Pages
- 194105-194105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2015541791
- Cited by
- 183
- References
- 1
- FWCI
- 6.12
- Type
- journal article
- Language
- en
- Open access
- closed
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