Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
By Iurii Timrov, Nicola Marzari, M. Cococcioni. 2020
135 citations recorded by the source corpus.
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 onsite Hubbard $U$ to also compute the intersite Hubbard $V$. DFPT allows us 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 ${\mathrm{Li}}_{x}\mathrm{Mn}{\mathrm{PO}}_{4}$ ($x=0,1$) and the subtle energetics of Li intercalation.
Subfields: Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/4e10550c3d32623128639843659adef5943940f2
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In Materials Chemistry
Citations in the corpus
- Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps (2021, methodology): “Since ∆s ′ q nsσmm′ are the lattice- periodic responses of atomic occupations to a monochromatic perturbation of wavevector q, they can be obtained by solving the DFPT equations independently for every q, which allows us to parallelize and speed up the calculations of the Hubbard parameters.”