Deep Potential: a general representation of a many-body potential energy surface

5 Jul 2017 Jiequn Han Linfeng Zhang Roberto Car Weinan E

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that no ad hoc approximations or empirical fitting functions are required... (read more)

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  • COMPUTATIONAL PHYSICS