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cond-mat.mtrl-sci2019★ 2 cited
Machine-learned Interatomic Potentials for Alloys and Alloy Phase Diagrams
Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev +4
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tens…
cond-mat.mtrl-sci2019★ 1 cited
Generalized Regular k-point Grid Generation On The Fly
Wiley S. Morgan, John E. Christensen, Parker K. Hamilton +4
In the DFT community, it is common practice to use regular k-point grids (Monkhorst-Pack, MP) for Brillioun zone integration. Recently Wisesa et. al.\cite{wisesa2016efficient} and…