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⏰  11.45 h

Advancing Accurate First-Principles Modelling of Complex Transition-Metal Compounds Using Density-Functional Theory with Hubbard Functionals

Density-functional theory (DFT) with Hubbard functionals is a powerful method for studying complex transition-metal materials owing to its accuracy in correcting self-interaction errors and its low computational cost. Recently, we developed an automated and reliable approach for the first-principles self-consistent determination of the on-site U and inter-site V Hubbard parameters using density-functional perturbation theory [1-3]. I will show how this formalism can be used for the calculation of properties such as voltages in Li-ion batteries and formation energies of oxygen vacancies in perovskites. Additionally, I will discuss the applicability of this formalism for improving band gaps with respect to standard DFT and its use for searching for novel materials for photocatalytic water splitting. Finally, I will present the extension of this framework to the calculations of phonons, electron-phonon coupling, and magnons in selected transition-metal compounds. These tools are implemented in the open-source Quantum ESPRESSO distribution [4] and are available to the community at large.

[1] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 98, 085127 (2018).

[2] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 103, 045141 (2021).

[3] I. Timrov, N. Marzari, M. Cococcioni, Comput. Phys. Commun. 279, 108455 (2022).

[4] P. Giannozzi et al., J. Phys.: Condens. Matter 29, 465901 (2017).

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