Pseudopotentials for high-throughput DFT calculations

By K. Garrity, J. Bennett, K. Rabe, D. Vanderbilt. 2013

1,418 citations recorded by the source corpus.

The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source “GBRV” ultrasoft pseudopotential library that has been optimized for use in high-throughput DFT calculations. We benchmark the GBRV potentials, as well as two other pseudopotential sets available in the literature, to all-electron calculations in order to validate their accuracy. The results allow us to draw conclusions about the accuracy of modern pseudopotentials in a variety of chemical environments.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/9bb29017aafc5b343f5ddcf853c0b84fa2d553db

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In Atomic and Molecular Physics, and Optics

In Geophysics

In Inorganic Chemistry

Citations in the corpus

Lead iodide perovskite light-emitting field-effect transistor (2015, neutral): “54 The plane wave energy cuto ff of wave”
Optimization algorithm for the generation of ONCV pseudopotentials (2015, background): “…that could be applied for many elements in the periodic table.5,12,13 The need for a systematic database in high-throughput calculations led to a recent revival of this field: Garrity et al.14 proposed a new set of USPP for the whole periodic table except the noble gases and the rare earths.”
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017, methodology): “the error in B and B1 at the low and normal hint as compared to their values at the high hint. 6.2. The GBRV dataset Complementary to the ∆-Gauge test we also perform the GBRV test on the two tables. [22] The GBRV tests consist of two parts. In the ﬁrst test, the optimal lattice parameter of FCC and”
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps (2021, methodology): “We used GGA for the xc functional constructed with the PBE prescription [107], and we selected the ultrasoft pseudopotentials from the GBRV library [108,109].”
Wigner Formulation of Thermal Transport in Solids (2021, methodology): “The equilibrium crystal structure has been obtained performing a “vc-relax” calculation with Quantum espresso [194], employing the PBEsol exchange-correlation functional and GBRV [196] pseudopotentials.”
Light-driven ultrafast phonomagnetism (2019, methodology): “The PAW atomic potentials used for Fe and O were downloaded from the GBRV pseudopotential library [49] with 3s, 3p, 3d, 4s and 2s, 2p considered as valence states for Fe and O respectively.”