Iurii Timrov

Paul Scherrer Institute — Switzerland

Physics and Astronomy · Physical Sciences

22h-index1.7kcitations88works5.22yr avg
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Research Topics

Advanced Chemical Physics Studies(20), Advanced Condensed Matter Physics(20), Magnetic and transport properties of perovskites and related materials(16), Electronic and Structural Properties of Oxides(15), Physics of Superconductivity and Magnetism(9)

Publications89 total

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
npj Computational Materials·2026Open Access
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ <i>U</i> for Mixed d–f Electron Compounds
Journal of Chemical Theory and Computation·2026· 1 citedOpen Access
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Physical review. B./Physical review. B·2026Open Access
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Physical review. B./Physical review. B·2026Open Access
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds
JuSER Publikationsportal·2026Open Access
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds
RWTH Publications (RWTH Aachen)·2026Open Access
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
NCCR MARVEL·2025Open Access
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
NCCR MARVEL·2025· 1 citedOpen Access
First-principles Hubbard parameters with automated and reproducible workflows
npj Computational Materials·2025· 6 citedOpen Access
Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
arXiv (Cornell University)·2025Open Access
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
npj Computational Materials·2025· 4 citedOpen Access
Explicit demonstration of the equivalence between <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math> and the Hartree-Fock limit of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">DFT</mml:mi><mml:mo>+</mml:mo><mml:mi mathvariant="normal">DMFT</mml:mi></mml:math>
Physical Review Research·2025· 13 citedOpen Access
First-principles electron-phonon interactions and polarons in the parent cuprate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
Physical Review Research·2025· 10 citedOpen Access
Machine learning Hubbard parameters with equivariant neural networks
npj Computational Materials·2025· 20 citedOpen Access
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
arXiv (Cornell University)·2024Open Access
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
arXiv (Cornell University)·2024Open Access
(Invited) Extended Hubbard Functionals for Accurate Modeling of Li-Ion Battery Cathode Materials
ECS Meeting Abstracts·2024
Machine learning Hubbard parameters with equivariant neural networks
arXiv (Cornell University)·2024Open Access
Orbital-Resolved DFT<i>+U</i> for Molecules and Solids
Journal of Chemical Theory and Computation·2024· 25 citedOpen Access
Ternary Oxides of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>s</mml:mi></mml:math>- and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>p</mml:mi></mml:math>-Block Metals for Photocatalytic Solar-to-Hydrogen Conversion
PRX Energy·2024· 12 citedOpen Access
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Frequent Co-authors

Nicola Marzari(29), Matteo Cococcioni(13), Stefano Baroni(13), Nathalie Vast(9), Tommaso Gorni(6), Luca Binci(5), Oscar Baseggio(5), Edward Linscott(5), Ralph Gebauer(4), Jin-Jian Zhou(4), Jinsoo Park(4), Marco Bernardi(4), Pietro Delugas(4), Giovanni Pizzi(4), Marnik Bercx(4), Sebastiaan P. Huber(4), Michele Kotiuga(4), J. Fauré(3), L. Perfetti(3), Andrea Floris(3)