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 and inter-site ) in the framework of DFT+ and DFT++. 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 LiMnFePO () and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.
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}
}