Published November 9, 2020 | Version v1
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Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

  • 1. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 2. Department of Physics, University of Pavia, via Bassi 6, I-27100 Pavia, Italy

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Description

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard U to also compute the inter-site Hubbard V. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of LiₓMnPO₄ (x=0,1) and the subtle energetics of Li intercalation.

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References

Journal reference (Paper in which the method is described)
I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 103, 045141 (2021)., doi: 10.1103/PhysRevB.103.045141

Preprint (Preprint where the method is described)
I. Timrov, N. Marzari, M. Cococcioni, "Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations", arXiv:2011.03271.