English

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

Materials Science 2022-07-11 v2

Abstract

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site UU and inter-site VV) in the framework of DFT+UU and DFT+UU+VV. 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 Lix_xMn1/2_{1/2}Fe1/2_{1/2}PO4_4 (x=0,1/2,1x=0, 1/2, 1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.

Keywords

Cite

@article{arxiv.2203.15684,
  title  = {HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory},
  author = {Iurii Timrov and Nicola Marzari and Matteo Cococcioni},
  journal= {arXiv preprint arXiv:2203.15684},
  year   = {2022}
}
R2 v1 2026-06-24T10:30:29.588Z