Seminar: A decade of advancing Hubbard functionals: From method developments to applications

Density-functional theory (DFT) with Hubbard corrections is a versatile and efficient framework for tackling the challenges of transition-metal compounds, from energy materials to correlated oxides. In this seminar, I will take you on a ten-year journey through the development and applications of advanced Hubbard functionals. I will present our automated, self-consistent approach for determining on-site U and inter-site V Hubbard parameters within DFT+U and DFT+U+V using density-functional perturbation theory [1–3]. I will show how these methods enable accurate predictions of key properties, including voltages in Li-ion batteries, formation energies of oxygen vacancies in perovskites, band-gap corrections, and the search for novel photocatalysts for water splitting. I will also highlight recent extensions to lattice dynamics and magnetism, covering phonons, electron–phonon coupling, and magnons in transition-metal compounds. All of these methodologies are implemented in the open-source Quantum ESPRESSO distribution [4] and freely available to the community.

[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).