Hubbard parameters from density-functional perturbation theory
By Iurii Timrov, Nicola Marzari, M. Cococcioni. Physical review B, 2018
230 citations recorded by the source corpus.
We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved efficiency, the present approach makes it straightforward to calculate automatically these Hubbard parameters for any given system, with tight numerical control on convergence and precision. The effectiveness of the method is showcased in three case studies---${\mathrm{Cu}}_{2}\mathrm{O}$, NiO, and ${\mathrm{LiCoO}}_{2}$---and by the direct comparison with finite differences in supercell calculations.
Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/0210f055e3da6d999c6b6d70767478dd4ed4764e
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In Atomic and Molecular Physics, and Optics
In Catalysis
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.”