Theoretical potential function represented by networks |
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Authors: | Liu Honglin Qu Liman Cao Xiaowei |
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Institution: | (1) Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 200050 Shanghai, China |
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Abstract: | The model of theoretical potential function represented by networks has been proposed. Quantum chemicalab initio method is used to ralculnte the interionic potential of molten salt systems. The physical contents of network potential are
indicated with Born-Mayer-Huggins empirical potential functions, whose deviation from the theoretical potential owing to its
approximation is corrected using back propagation artificial neural networks (BP-ANN). Preliminary results have shown that
the theoretical potential function networks are useful for the computer simulations of molten salt systems |
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Keywords: | potential lunclion artificial neural networks quantum chemistry |
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