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
4875 2017 Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
J. Chem. Phys. 152, 154105, 2020
588 2020 Hubbard parameters from density-functional perturbation theory I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
167 2018 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
91 2012 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
62 2021 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
59 2013 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
53 2021 Self-consistent DFT+ C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Phys. Rev. Research 2 (2), 023313, 2020
48 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
46 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
45 2015 Self-consistent site-dependent DFT+ C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical Review B 99 (9), 094102, 2019
38 2019 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
38 2012 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
34 2020 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
32 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
26 2021 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
22 2021 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
22 2015 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
18 2020 Spin dynamics from time-dependent density functional perturbation theory T Gorni, I Timrov, S Baroni
Eur. Phys. J. B 91, 249, 2018
18 2018 Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eVI Timrov, M Markov, T Gorni, M Raynaud, O Motornyi, R Gebauer, ...
Physical Review B 95 (9), 094301, 2017
15 2017 
Nicola MarzariChair of Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (EPFL)Email verificata su epfl.ch
