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SUMMARY:Advanced materials modeling using extended Hubbard functionals - I
 urii Timrov\, Laboratory for Materials Simulations (LMS)\, Paul Scherrer I
 nstitut (PSI)\, CH-5232 Villigen PSI\, Switzerland
DTSTART:20240515T133000Z
DTEND:20240515T140000Z
UID:TALK216979@talks.cam.ac.uk
CONTACT:Kang Wang
DESCRIPTION:Density-functional theory (DFT) with extended Hubbard function
 als is a powerful method for studying complex materials containing transit
 ion-metal and rare-earth elements\, owing to its accuracy in correcting se
 lf-interaction errors and its low computational cost. Recently\, we develo
 ped an automated and reliable approach for the first-principles self-consi
 stent determination of the on-site U and inter-site V Hubbard parameters u
 sing density-functional perturbation theory [1-3]. I will show how this fo
 rmalism 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 im
 proving band gaps with respect to standard DFT and its use for searching f
 or novel materials for photocatalytic water splitting.  Finally\, I will p
 resent the extension of this framework to the calculations of phonons and 
 electron-phonon coupling in selected transition-metal compounds. These too
 ls are implemented in the open-source Quantum ESPRESSO distribution [4] an
 d are available to the community at large.\n[1] I. Timrov\, N. Marzari\, M
 . Cococcioni\, Phys. Rev. B 98\, 085127 (2018).\n[2] I. Timrov\, N. Marzar
 i\, M. Cococcioni\, Phys. Rev. B 103\, 045141 (2021).\n[3] I. Timrov\, N. 
 Marzari\, M. Cococcioni\, Comput. Phys. Commun. 279\, 108455 (2022).\n[4] 
 P. Giannozzi et al.\, J. Phys.: Condens. Matter 29\, 465901 (2017). 
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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