IT
Iurii Timrov
cond-mat.mtrl-scicond-mat.str-elphysics.comp-phphysics.chem-phComputational methodsElectronic properties and materialsMaterials sciencePhysicsBatteriesCondensed-matter physics
On Valency
published · living versionsW_2usguvdd·v1 · currentpublished
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode LiCoO ()
with Valentina Sanella, Cristiano Malica, Alberto Carta, Maria Andolfatto +2
1 version
W_428wvzzq·v1published
Preprints & journals
51 papers in the corpus · 2011–2026Unraveling the electronic structure and the oxygen -edge x-ray absorption near-edge structure spectrum of DyFeO2609.31079v1 · G. Gebreyesus, Eric Macke, Pietro Delugas et al.2026 · 0 citationsarXiv
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode LiCoO ()2609.12984v1 · Valentina Sanella, Cristiano Malica, Alberto Carta et al.2026 · 0 citationsarXivon Valency
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory2608.24529v1 · Moritz Gubler, Taejun Park, Augustin Bussy et al.2026 · 0 citationsarXiv
Bridging Constrained Random-Phase Approximation and Linear Response Theory for Computing Hubbard Parameters.42573285 · Carta, Alberto, Timrov, Iurii, Beck, Sophie et al.2026 · 1 citationPhysical review letters. 2026;137(4):046503
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films.41822002 · Gramatte, Simon, Wang, Xing, Hernández Bertrán, Michael Alejandro et al.2026 · 4 citationsJournal of materials chemistry. A. 2026;14(24):15364-15385
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds.41496639 · Warda, Kinga, Macke, Eric, Timrov, Iurii et al.2026 · 3 citationsJournal of chemical theory and computation. 2026;22(2):1016-1029
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app.41658438 · Wang, Xing, Bainglass, Edan, Bonacci, Miki et al.2026 · 2 citationsnpj computational materials. 2026;12(1):72
Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach.42819156 · Yang, Wooil, Timrov, Iurii, Aquilante, Francesco et al.2026 · 1 citationnpj computational materials. 2026;12(1):323
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles2508.12153v2 · Flaviano Jos'e dos Santos, Luca Binci, Guido Menichetti et al.2025 · 3 citationsPhys. Rev. B 113, 024427 (2026)
Machine learning Hubbard parameters with equivariant neural networks.39872024 · Uhrin, Martin, Zadoks, Austin, Binci, Luca et al.2026 · 27 citationsnpj computational materials. 2025;11(1):19
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals.40256609 · Binci, Luca, Marzari, Nicola, Timrov, Iurii2026 · 7 citationsnpj computational materials. 2025;11(1):100
First-principles Hubbard parameters with automated and reproducible workflows.40535204 · Bastonero, Lorenzo, Malica, Cristiano, Macke, Eric et al.2026 · 9 citationsnpj computational materials. 2025;11(1):183
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT2411.03937v2 · Alberto Carta, Iurii Timrov, Peter Mlkvik et al.2024 · 20 citationsPhys. Rev. Res. 7, 013289 (2025)
Orbital-Resolved DFT+U for Molecules and Solids.38820347 · Macke, Eric, Timrov, Iurii, Marzari, Nicola et al.2024 · 35 citationsJournal of chemical theory and computation. 2024;20(11):4824-4843
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide.38335330 · Bonfà, Pietro, Onuorah, Ifeanyi John, Lang, Franz et al.2024 · 9 citationsPhysical review letters. 2024;132(4):046701
First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate LaCuO2401.11322v1 · Benjamin K. Chang, Iurii Timrov, Jinsoo Park et al.2024 · 13 citationsarXiv
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO2309.04348v2 · G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga et al.2023 · 22 citationsPhys. Rev. B 108, 235171 (2023)
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS and CrI2306.06286v2 · Fatemeh Haddadi, Edward Linscott, Iurii Timrov et al.2023 · 16 citationsPhys. Rev. Materials 8, 014007 (2024)
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials.36919455 · Timrov, Iurii, Kotiuga, Michele, Marzari, Nicola2023 · 16 citationsPhysical chemistry chemical physics : PCCP. 2023;25(13):9061-9072
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion2303.03332v2 · Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer et al.2023 · 0 citationsarXiv
Hybridization driving distortions and multiferroicity in rare-earth nickelates2212.12529v1 · Luca Binci, Michele Kotiuga, Iurii Timrov et al.2022 · 14 citationsPhysical Review Research 5, 033146 (2023)
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet2212.09516v2 · Tommaso Gorni, Oscar Baseggio, Pietro Delugas et al.2022 · 11 citationsPhys. Rev. B 107, L220410 (2023)
Pivotal Role of Intersite Hubbard Interactions in Fe-doped -MnO2205.05977v2 · Ruchika Mahajan, Arti Kashyap, Iurii Timrov2022 · 26 citationsJ. Phys. Chem. C 126, 14353 (2022)
HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory2203.15684v2 · Iurii Timrov, Nicola Marzari, Matteo Cococcioni2022 · 189 citationsComput. Phys. Commun. 279, 108455 (2022)
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals2203.15732v2 · Iurii Timrov, Francesco Aquilante, Matteo Cococcioni et al.2022 · 47 citationsPRX Energy 1, 033003 (2022)
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory2203.01120v2 · Tommaso Gorni, Oscar Baseggio, Pietro Delugas et al.2022 · 20 citationsComput. Phys. Commun. 280, 108500 (2022)
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method2111.09760v1 · Oleksandr Motornyi, Nathalie Vast, Iurii Timrov et al.2021 · 22 citationsPhys. Rev. B 102, 035156 (2020)
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory2111.06623v1 · Iurii Timrov, Nathalie Vast, Ralph Gebauer et al.2021 · 85 citationsComput. Phys. Commun. 196, 460 (2015)
Ab Initio Electron-Phonon Interactions in Correlated Electron Systems.34597093 · Zhou, Jin-Jian, Park, Jinsoo, Timrov, Iurii et al.2021 · 59 citationsPhysical review letters. 2021;127(12):126404
Virtual computational chemistry teaching laboratories – hands-on at a distance10.26434/chemrxiv-2021-vsd4j-v3 · Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen et al.2021 · 26 citationsChemRxiv
Importance of intersite Hubbard interactions in -MnO: A first-principles DFT++ study2106.00520v2 · Ruchika Mahajan, Iurii Timrov, Nicola Marzari et al.2021 · 31 citationsPhys. Rev. Materials 5, 104402 (2021)
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI two-dimensional magnets2105.04531v4 · Pietro Delugas, Oscar Baseggio, Iurii Timrov et al.2021 · 28 citationsPhys. Rev. B 107, 214452 (2023)
Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses2103.03137v3 · Romain G'eneaux, Iurii Timrov, Christopher J. Kaplan et al.2021 · 16 citationsPhys. Rev. Research 3, 033210 (2021)
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps2102.04636v3 · Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong et al.2021 · 172 citationsAppl. Sci. 2021, 11, 2395
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen2102.01154v1 · Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel et al.2021 · 36 citationsarXiv
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations2011.03271v2 · Iurii Timrov, Nicola Marzari, Matteo Cococcioni2020 · 221 citationsPhys. Rev. B 103, 045141 (2021)
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds2010.13485v3 · Iurii Timrov, Francesco Aquilante, Luca Binci et al.2020 · 48 citationsPhys. Rev. B 102, 235159 (2020)
Quantum ESPRESSO toward the exascale.32321275 · Giannozzi, Paolo, Baseggio, Oscar, Bonfà, Pietro et al.2020 · 2,060 citationsThe Journal of chemical physics. 2020;152(15):154105
Electronic structure of pristine and Ni-substituted LaFeO from near edge x-ray absorption fine structure experiments and first-principles simulations2004.04142v2 · Iurii Timrov, Piyush Agrawal, Xinyu Zhang et al.2020 · 36 citationsPhys. Rev. Research 2, 033265 (2020)
Self-consistent DFT++ study of oxygen vacancies in SrTiO2001.06540v2 · Chiara Ricca, Iurii Timrov, Matteo Cococcioni et al.2020 · 3 citationsPhys. Rev. Research 2, 023313 (2020)
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials1910.06195v2 · Andrea Floris, Iurii Timrov, Burak Himmetoglu et al.2019 · 86 citationsPhys. Rev. B 101, 064305 (2020)
Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO1811.10858v2 · Chiara Ricca, Iurii Timrov, Matteo Cococcioni et al.2018 · 60 citationsPhys. Rev. B 99, 094102 (2019)
Hubbard parameters from density-functional perturbation theory1805.01805v2 · Iurii Timrov, Nicola Marzari, Matteo Cococcioni2018 · 364 citationsPhys. Rev. B 98, 085127 (2018)
Spin dynamics from time-dependent density functional perturbation theory1804.06573v2 · Tommaso Gorni, Iurii Timrov, Stefano Baroni2018 · 27 citationsEuropean Physical Journal B 91, 249 (2018)
Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth1802.00275v1 · J. Faure, J. Mauchain, E. Papalazarou et al.2018 · 64 citationsarXiv
Advanced capabilities for materials modelling with Quantum ESPRESSO.29064822 · Giannozzi, P, Andreussi, O, Brumme, T et al.2022 · 8,941 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2017;29(46):465901
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution.27442613 · Timrov, Iurii, Micciarelli, Marco, Rosa, Marta et al.2018 · 19 citationsJournal of chemical theory and computation. 2016;12(9):4423-9
Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution.25830823 · Ge, Xiaochuan, Timrov, Iurii, Binnie, Simon et al.2015 · 47 citationsThe journal of physical chemistry. A. 2015;119(16):3816-22
Self-consistent continuum solvation for optical absorption of complex molecular systems in solution.25612693 · Timrov, Iurii, Andreussi, Oliviero, Biancardi, Alessandro et al.2015 · 24 citationsThe Journal of chemical physics. 2015;142(3):034111
Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory1305.6233v2 · Iurii Timrov, Nathalie Vast, Ralph Gebauer et al.2013 · 47 citationsarXiv
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