Iurii Timrov^1*, Nicola Marzari^2,1*, Matteo Cococcioni^3*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

3 Department of Physics, University of Pavia, via Bassi 6, I-27100 Pavia, Italy

* Corresponding authors emails: iurii.timrov@epfl.ch, nicola.marzari@epfl.ch, matteo.cococcioni@unipv.it

DOI10.24435/materialscloud:v6-zd [version v1]

Publication date: Jun 13, 2022

How to cite this record

Iurii Timrov, Nicola Marzari, Matteo Cococcioni, HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory, Materials Cloud Archive 2022.77 (2022), https://doi.org/10.24435/materialscloud:v6-zd

Description

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 LixMn0.5Fe0.5PO4 (x=0, 0.5, 1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.

Materials Cloud sections using this data

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External references

Keywords

Hubbard parameters linear-response theory density-functional perturbation theory self-interaction corrections transition-metal compounds Quantum ESPRESSO open-source software open science CSCS MARVEL/OSP