Optimization algorithm for the generation of ONCV pseudopotentials
By Martin Schlipf, F. Gygi. Computer Physics Communications, 2015
1,198 citations recorded by the source corpus.
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.
Subfields: Electrical and Electronic Engineering, Statistical and Nonlinear Physics
View Paper: https://www.semanticscholar.org/paper/e9a0d2d645b6f35a0cc5bbb0c4f919c1c5b18dba
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In Electrical and Electronic Engineering
Citations in the corpus
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017, background): “The SG15 table [12] was designed for e ffi ciency and does not have non-linear core corrections.”
- Locally and globally chiral fields for ultimate control of chiral light matter interaction (2018, background): “mn Dmn(Nω) (50) where Dmn is the contribution from a given ionization (m) - recombination (n) channel, in the frequency domain.”
- The Role of Surface Oxygen Vacancies in BiVO4 (2020, methodology): “50,51 We use a plane-wave basis sets and norm-conserving pseudo-potentials 52,53 with a 90 Ry energy cutoff.”
- Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport (2021, neutral): “For this purpose, we used the PBE functional [54], an optimized normconserving Vanderbilt pseudopotential [55], a kinetic energy cutoff of 40 Ry for wavefunctions, a 3×3×1 k-point mesh, and a threshold of 10 Ry for the electronic selfconsistent loop.”