Iurii Timrov
Iurii Timrov
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Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Quantum ESPRESSO toward the exascale
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
J. Chem. Phys. 152, 154105, 2020
Hubbard parameters from density-functional perturbation theory
I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
I Timrov, N Marzari, M Cococcioni
Physical Review B 103 (4), 045141, 2021
Coherent phonon coupling to individual Bloch states in photoexcited bismuth
E Papalazarou, J Faure, J Mauchain, M Marsi, A Taleb-Ibrahimi, ...
Physical review letters 108 (25), 256808, 2012
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
NE Kirchner-Hall, W Zhao, Y Xiong, I Timrov, I Dabo
Applied Sciences 11 (5), 2395, 2021
Self-consistent DFT+ + study of oxygen vacancies in SrTiO
C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Phys. Rev. Research 2 (2), 023313, 2020
Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth
J Faure, J Mauchain, E Papalazarou, M Marsi, D Boschetto, I Timrov, ...
Physical Review B 88 (7), 075120, 2013
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 …
I Timrov, N Vast, R Gebauer, S Baroni
Computer Physics Communications 196, 460-469, 2015
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
A Floris, I Timrov, B Himmetoglu, N Marzari, S de Gironcoli, M Cococcioni
Phys. Rev. B 101 (6), 064305, 2020
Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution
X Ge, I Timrov, S Binnie, A Biancardi, A Calzolari, S Baroni
The Journal of Physical Chemistry A 119 (16), 3816-3822, 2015
HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
I Timrov, N Marzari, M Cococcioni
Computer Physics Communications 279, 108455, 2022
Thermalization of photoexcited carriers in bismuth investigated by time-resolved terahertz spectroscopy and ab initio calculations
I Timrov, T Kampfrath, J Faure, N Vast, CR Ast, C Frischkorn, M Wolf, ...
Physical Review B 85 (15), 155139, 2012
Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO
C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical Review B 99 (9), 094102, 2019
Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory
IT Nathalie Vast, Ralph Gebauer, Stefano Baroni
Physical Review B 88, 064301, 2013
Ab Initio Electron-Phonon Interactions in Correlated Electron Systems
JJ Zhou, J Park, I Timrov, A Floris, M Cococcioni, N Marzari, M Bernardi
Physical review letters 127 (12), 126404, 2021
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Y Xiong, QT Campbell, J Fanghanel, CK Badding, H Wang, ...
Energy & Environmental Science 14 (4), 2335-2348, 2021
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
I Timrov, F Aquilante, L Binci, M Cococcioni, N Marzari
Physical Review B 102 (23), 235159, 2020
Spin dynamics from time-dependent density functional perturbation theory
T Gorni, I Timrov, S Baroni
Eur. Phys. J. B 91, 249, 2018
Virtual computational chemistry teaching laboratories—hands-on at a distance
R Kobayashi, TPM Goumans, NO Carstensen, TM Soini, N Marzari, ...
Journal of Chemical Education 98 (10), 3163-3171, 2021
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