Publications

Submitted

F. dos Santos, L. Binci, G. Menichetti, R. Mahajan, N. Marzari, I. Timrov, Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles, arXiv:2508.12153.

K. Warda, E. Macke, I. Timrov, L. Colombi Ciacchi, P. M. Kowalski, Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds, arXiv:2508.16435.

S. Gramatte, X. Wang, M.A. Hernández Bertrán, C. Cancellieri, G. Pizzi, D. Prezzi, I. Timrov, O. Politano, I. Utke, L.P.H. Jeurgens, V. Turlo, Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films, arXiv:2408.08255.

X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfa, R. De Renzi, D. Du, P.N.O. Gillespie, M.A. Hernandez-Bertan, D. Hollas, S.P. Huber, E. Molinari, I.J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C.J. Sewell, I. Timrov, A.V. Yakutovich, J. Yu, N. Marzari, C.A. Pignedoli, G. Pizzi, Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, arXiv:2507.19670.

A. Carta, I. Timrov, S. Beck, C. Ederer, Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters, arXiv:2505.03698.

2025

L. Bastonero, C. Malica, E. Macke, M. Bercx, S. Huber, I. Timrov, N. Marzari, First-principles Hubbard parameters with automated and reproducible workflows, npj Comput. Mater. 11, 183 (2025).

L. Binci, N. Marzari, I. Timrov, Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals, npj Comput. Mater. 11, 100 (2025).

A. Carta, I. Timrov, P. Mlkvik, A. Hampel, C. Ederer, Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT, Phys. Rev. Research 7, 013289 (2025).

B.K. Chang, I. Timrov, J. Park, J.-J. Zhou, N. Marzari, M. Bernardi, First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate La2CuO4, Phys. Rev. Research 7, L012073 (2025).

M. Uhrin, A. Zadoks, L. Binci, N. Marzari, I. Timrov, Machine learning Hubbard parameters with equivariant neural networks, npj Comput. Mater. 11, 19 (2025).

2024

E. Macke, I. Timrov, N. Marzari, L. Colombi Ciacchi, Orbital-resolved DFT+U for molecules and solids, J. Chem. Theory Comput. 20, 4824 (2024).

S. Gelin, N.E. Kirchner-Hall, R.R. Katzbaer, M.J. Theibault, Y. Xiong, W. Zhao, M.M. Khan, E. Andrewlavage, P. Orbe, S.M. Baksa, M. Cococcioni, I. Timrov, Q. Campbell, H. Abruna, R.E. Schaak, I. Dabo, Ternary Oxides of s- and p-Block Metals for Photocatalytic Solar-to-Hydrogen Conversion, PRX Energy 3, 013007 (2024).

F. Haddadi, E. Linscott, I. Timrov, N. Marzari, M. Gibertini, On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3, Phys. Rev. Materials 8, 014007 (2024).

P. Bonfa, I.J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S.J. Blundell, R. De Renzi, Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide, Phys. Rev. Lett. 132, 046701 (2024).

2023

G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3, Phys. Rev. B 108, 235171 (2023).

L. Binci, M. Kotiuga, I. Timrov, N. Marzari, Hybridization driving distortions and multiferroicity in rare-earth nickelates, Phys. Rev. Research 5, 033146 (2023).

T. Gorni, O. Baseggio, P. Delugas, I. Timrov, S. Baroni, First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet, Phys. Rev. B 107, L220410 (2023).

P. Delugas, O. Baseggio, I. Timrov, S. Baroni, T. Gorni, Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 2D magnets, Phys. Rev. B 107, 214452 (2023).

I. Timrov, M. Kotiuga, N. Marzari, Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials, Phys. Chem. Chem. Phys. 25, 9061 (2023).

2022

I. Timrov, N. Marzari, and M. Cococcioni, Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals, PRX Energy 1, 033003 (2022).

T. Gorni, O. Baseggio, P. Delugas, S. Baroni, I. Timrov, turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Comput. Phys. Commun. 280, 108500 (2022).

R. Mahajan, A. Kashyap, and I. Timrov, Pivotal role of intersite Hubbard interactions in Fe-doped alpha-MnO2, J. Phys. Chem. C 126, 14353 (2022).

I. Timrov, N. Marzari, and M. Cococcioni, HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory, Comput. Phys. Commun. 279, 108455 (2022).

2021

R. Kobayashi, T.P.M. Goumans, N.O. Carstensen, T.M. Soini, N. Marzari, I. Timrov, S. Ponce, E.B. Linscott, C.J. Sewell, G. Pizzi, F. Ramirez, M. Bercx, S.P. Huber, C.S. Adorf, and L. Talirz, Virtual Computational Chemistry Teaching Laboratories - Hands-On at a Distance, J. Chem. Educ. 98, 3163 (2021).

R. Mahajan, I. Timrov, N. Marzari, A. Kashyap, Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT+U+V study, Phys. Rev. Materials 5, 104402 (2021).

J.-J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi, Ab initio electron-phonon interactions in correlated electron systems, Phys. Rev. Lett. 127, 126404 (2021).

R. Geneaux, I. Timrov, C.J. Kaplan, A.D. Ross, P.M. Kraus, D.M. Neumark, S.R. Leone, Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, Phys. Rev. Research 3, 033210 (2021).

Y. Xiong, Q.T. Campbell, J. Fanghanel, C.K. Badding, H. Wang, N.E. Kirchner-Hall, M.J. Theibault, I. Timrov, J.S. Mondschein, K. Seth, A. Molina Villarino, B. Pamuk, M.E. Penrod, M.M. Khan, T. Rivera, N.C. Smith, X. Quintana, P. Orbe, C.J. Fennie, S. Asem-Hiablie, J.L. Young, T.G. Deutsch, M. Cococcioni, V. Gopalan, H.D. Abruna, and R.E. Schaak, and I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy Environ. Sci. 14, 2335 (2021).

N.E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo, Extensive benchmarking of DFT+U calculations for band gap predictions, Appl. Sci. 11, 2395 (2021).

I. Timrov, N. Marzari, and M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Phys. Rev. B 103, 045141 (2021).

2020

I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, and N. Marzari, Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds, Phys. Rev. B 102, 235159 (2020).

I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone, Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure spectra and first-principles simulations, Phys. Rev. Research 2, 033265 (2020).

O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Phys. Rev. B 102, 035156 (2020).

C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer, Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3, Phys. Rev. Research 2, 023313 (2020).

P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, and S. Baroni, Quantum ESPRESSO toward the exascale, J. Chem. Phys. 152, 154105 (2020).

A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, and M. Cococcioni, Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, Phys. Rev. B 101, 064305 (2020).

2019

C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3, Phys. Rev. B 99, 094102 (2019).

2018

I. Timrov, N. Marzari, and M. Cococcioni, Hubbard parameters from density-functional perturbation theory, Phys. Rev. B 98, 085127 (2018).

T. Gorni, I. Timrov, and S. Baroni, Spin dynamics from time-dependent density functional perturbation theory, Eur. Phys. J. B 91, 249 (2018).

2017

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Rosa, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter. 29, 465901 (2017).

I. Timrov, M. Markov, T. Gorni, M. Raynaud, O. Motornyi, R. Gebauer, S. Baroni, and N. Vast, Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV, Phys. Rev. B 95, 094301 (2017).

2016

I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, and S. Baroni, Multi-model approach to the optical properties of molecular dyes in solution, J. Chem. Theory Comput. 12, 4423 (2016).

2015

X. Ge, I. Timrov, S. Binnie, A. Biancardi, A. Calzolari, and S. Baroni, Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution, J. Phys. Chem. A 119, 3816 (2015).

I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni, Self-consistent continuum solvation for optical absorption of complex molecular systems in solution, J. Chem. Phys. 142, 034111 (2015).

I. Timrov, N. Vast, R. Gebauer, and S. Baroni, 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 theory, Comput. Phys. Commun. 196, 460 (2015).

I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory, Phys. Rev. B 88, 064301 (2013); Correction: ibid. 91, 139901 (2015).

2014

J. Sjakste, I. Timrov, P. Gava, N. Mingo, and N. Vast, First-principles calculations of electron-phonon scattering, Book chapter in "Annual Review of Heat Transfer", volume 17, pages 333 - 383 (2014).

2013

J. Faure, J. Mauchain, E. Papalazarou, M. Marsi, D. Boschetto, I. Timrov, N. Vast, Y. Ohtsubo, B.~Arnaud, and L. Perfetti, Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth, Phys. Rev. B 88, 075120 (2013).

2012

I. Timrov, T. Kampfrath, J. Faure, N. Vast, C. R. Ast, C. Frischkorn, M. Wolf, P. Gava, and L. Perfetti, Thermalization of photoexcited carriers in bismuth investigated by time-resolved THz spectroscopy and ab initio calculations, Phys. Rev. B 85, 155139 (2012).

E. Papalazarou, J. Faure, J. Mauchain, M. Marsi, A. Taleb-Ibrahimi, I. Reshetnyak, A. van Roekeghem, I. Timrov, N. Vast, B. Arnaud, and L. Perfetti, Coherent Phonon Coupling to Individual Bloch States in Photoexcited Bismuth, Phys. Rev. Lett. 108, 256808 (2012).

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