Deep Potential: A General Representation of a Many-Body Potential Energy Surface

Abstract

We present a simple, yet general, deep neural network representation of the potential energy surface for atomic and molecular systems. It is "first-principle" based, in the sense that no ad hoc approximations or empirical fitting functions are required. When tested on a wide variety of examples, it reproduces the original model within chemical accuracy. This brings us one step closer to carrying out molecular simulations with quantum mechanics accuracy at empirical potential computational cost.