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

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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Cited by in corpus (4)

• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Pivotal Role of Intersite Hubbard Interactions in Fe-doped $\alpha$-MnO${}_2$
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• Hybridization driving distortions and multiferroicity in rare-earth nickelates