Optimization algorithm for the generation of ONCV pseudopotentials
2015/05/29 by Martin Schlipf, François Gygi · 87 citations
Engineering · Physics and Astronomy · #Radio Frequency Integrated Circuit Design #stochastic dynamics and bifurcation #Ultra-Wideband Communications Technology
paper · doi:10.1016/j.cpc.2015.05.011
Abstract
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder–Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.
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