Iurii Timrov
Iurii Timrov
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Citata da
Citata da
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
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
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
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
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
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
Spin dynamics from time-dependent density functional perturbation theory
T Gorni, I Timrov, S Baroni
Eur. Phys. J. B 91, 249, 2018
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
Self-consistent continuum solvation for optical absorption of complex molecular systems in solution
IT O. Andreussi, A. Biancardi, N. Marzari, S. Baroni
J. Chem. Phys. 142, 034111, 2015
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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