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
7701 2017 Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
J. Chem. Phys. 152, 154105, 2020
1372 2020 Hubbard parameters from density-functional perturbation theory I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
284 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
148 2021 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
129 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
110 2012 Self-consistent DFT+ C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Phys. Rev. Research 2 (2), 023313, 2020
85 2020 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
83 2022 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—Condensed Matter and Materials Physics 88 (7), 075120, 2013
71 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
69 2020 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
66 2015 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
57 2015 Self-consistent site-dependent DFT+ C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical Review B 99 (9), 094102, 2019
52 2019 Ab Initio Electron-Phonon Interactions in Correlated Electron SystemsJJ Zhou, J Park, I Timrov, A Floris, M Cococcioni, N Marzari, M Bernardi
Physical review letters 127 (12), 126404, 2021
47 2021 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—Condensed Matter and Materials Physics 85 (15), 155139, 2012
47 2012 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
45 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
38 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
36 2020 Spin dynamics from time-dependent density functional perturbation theory T Gorni, I Timrov, S Baroni
Eur. Phys. J. B 91, 249, 2018
27 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
26 2021 
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Email verificata su epfl.ch