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Download Chemical Modelling Applications and Theory, Volume 7 by M Springborg; Y Aoki PDF

By M Springborg; Y Aoki

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Additional info for Chemical Modelling Applications and Theory, Volume 7

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In total, a set of about 50 radial and angular functions is typically used to define the local environment of each atom. For setting up the NN potential it is not necessary to partition the reference energies into atomic contributions. Instead, all NNs are optimized simultaneously using directly the total energies as target quantities. Once the parameters of the atomic NNs have been determined, the NN can be used to predict the energies and forces for systems of arbitrary size by using the corresponding number of atomic NNs.

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