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physics.comp-ph2020★ 68 cited
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Expansion and Application to Water and a Transition-Metal Oxide
April M. Cooper, Johannes Kästner, Alexander Urban +1
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simu…
physics.comp-ph2018★ 1 cited
An LL-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming
Wenxuan Huang, Alexander Urban, Penghao Xiao +6
First-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the ide…