Publications by Iurii Timrov | EPFL Graph Search

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Iurii Timrov

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Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen dagger

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Quantum ESPRESSO toward the exascale

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3