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Deep Potentials for Materials Science
Tongqi Wen, Linfeng Zhang, Han Wang +2
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions o…
Multiscale simulations in simple metals: a density-functional based methodology
Nicholas Choly, Gang Lu, Weinan E +1
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is ap…
Optimal Paths for Spatially Extended Metastable Systems Driven by Noise
E. Weinan, Weiqing Ren, Eric Vanden-Eijnden
The least action principle is exploited as a simulation tool to find the optimal dynamic path for spatially extended systems driven by a small noise. Applications are presented for…
A Dynamic Atomistic-Continuum Method for the Simulation of Crystalline Materials
Weinan E, Zhongyi Huang
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dyna…