Optimization algorithm for the generation of ONCV pseudopotentials

DOI10.1016/J.CPC.2015.05.011zbMATH Open1360.65181arXiv1502.00995OpenAlexW1695703141MaRDI QIDQ525641FDOQ525641

Authors: Martin Schlipf, François Gygi 

Publication date: 5 May 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

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 provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.

Full work available at URL: https://arxiv.org/abs/1502.00995

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zbMATH Keywords

density functional theoryplane wavepseudopotentialall-electron calculationcondensed matter

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10)

Cites Work

• A Simplex Method for Function Minimization
• Numerical recipes. The art of scientific computing.
• Electronic Structure
• The Compressibility of Media under Extreme Pressures

Cited In (13)

• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
• berry: a code for the differentiation of Bloch wavefunctions from DFT calculations
• Electronic energy minimisation with ultrasoft pseudopotentials
• Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• Iteratively generated pseudopotentials in electronic structure calculations
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks
• DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
• Spectral scheme for atomic structure calculations in density functional theory
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
• Gradient type optimization methods for electronic structure calculations

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