density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 93 linked papers with an AI index.
29.3k citations · 50.4k across the 93 of their papers we have counts for
Showing 2017 · physics.comp-phShow all
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physics.comp-ph2017★ 264 cited
Deep Potential: a general representation of a many-body potential energy surface
Jiequn Han, Linfeng Zhang, Roberto Car +1
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 De…
physics.comp-ph2017★ 2.3k cited
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
Linfeng Zhang, Jiequn Han, Han Wang +2
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a careful…