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HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory

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arxiv 2203.15684 v2 pith:XHOGJ24S submitted 2022-03-29 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords hubbardparameterscodedensity-functionalperturbationtheoryaccuracyapproach
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abstract

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine Li$_x$Mn$_{1/2}$Fe$_{1/2}$PO$_4$ ($x=0, 1/2, 1$) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.

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Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability

    cond-mat.mtrl-sci 2024-12 conditional novelty 7.0 of 10

    Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.

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