Lorenzo Paulatto

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Francesco MauriSapienza Università di RomaVerified email at uniroma1.it
Giorgia FugalloCNRS Researcher - Polytech NantesVerified email at univ-nantes.fr
Matteo CalandraUniversity of Trento, CNRS and Sorbonne UniversitéVerified email at unitn.it
Ion ErreaAssociate Professor, University of the Basque Country (UPV/EHU)Verified email at ehu.eus
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
Etienne BalanProfesseur de Minéralogie, Sorbonne Université, ParisVerified email at impmc.upmc.fr
Andrea CepellottiHarvard University, School of Engineering and Applied SciencesVerified email at g.harvard.edu
Paola GiuraSorbonne-Université, paris XI, la sapienza, ESRF, paris 6Verified email at sorbonne-universite.fr
Lorenzo MonacelliTenure Track Researcher (RTT) - University of Rome SapienzaVerified email at uniroma1.it
Cabaret DelphineProfesseur de Physique, UPMCVerified email at impmc.upmc.fr
Amélie JuhinResearcher, CNRS and Université Pierre et Marie Curie.Verified email at impmc.upmc.fr
Andrea GauzziProfessor of Physics, Sorbonne University, Paris, FranceVerified email at sorbonne-universite.fr
Gerald LelongSorbonne Université - IMPMCVerified email at sorbonne-universite.fr
Marco BernasconiUniversity of Milano-BicoccaVerified email at unimib.it
Davide CampiUniversity of Milano-BicoccaVerified email at unimib.it
Fabio FinocchiInstitut des NanoSciences de Paris (INSP), CNRS and Sorbonne UniversitéVerified email at insp.jussieu.fr
Antonino Marco SaittaFull Professor - Director of the Institute for Mineralogy, Physics of Materials and CosmochemistryVerified email at upmc.fr
Oana BunauVerified email at impmc.upmc.fr
Stefano Baroniprofessor of theoretical condensed-matter physics, SISSA, TriesteVerified email at sissa.it
Dal Corso AndreaSISSAVerified email at sissa.it

Lorenzo Paulatto

IdR @ IMPMC -- CNRS & Sorbonne Université (former Pierre et Marie Curie Paris 6)

Verified email at sorbonne-universite.fr

computational material sciences


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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009	29356	2009
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	7448	2017
Wannier90 as a community code: new features and applications G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ... Journal of Physics: Condensed Matter 32 (16), 165902, 2020	1443	2020
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351, 6280, 2016	1327	2016
Thermal conductivity of graphene and graphite: collective excitations and mean free paths G Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri Nano letters 14 (11), 6109-6114, 2014	612	2014
Phonon hydrodynamics in two-dimensional materials A Cepellotti, G Fugallo, L Paulatto, M Lazzeri, F Mauri, N Marzari Nature communications 6 (1), 6400, 2015	546	2015
Ab initio variational approach for evaluating lattice thermal conductivity G Fugallo, M Lazzeri, L Paulatto, F Mauri Physical Review B—Condensed Matter and Materials Physics 88 (4), 045430, 2013	306	2013
Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene L Paulatto, F Mauri, M Lazzeri Physical Review B—Condensed Matter and Materials Physics 87 (21), 214303, 2013	263	2013
Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and … R Bianco, I Errea, L Paulatto, M Calandra, F Mauri Physical Review B 96 (1), 014111, 2017	164	2017
First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, , and D Campi, L Paulatto, G Fugallo, F Mauri, M Bernasconi Physical Review B 95 (2), 024311, 2017	122	2017
Phonon collapse and second-order phase transition in thermoelectric SnSe U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, ... Physical review letters 122 (7), 075901, 2019	114	2019
First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides L Paulatto, I Errea, M Calandra, F Mauri Physical Review B 91 (5), 054304, 2015	106	2015
Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles GAS Ribeiro, L Paulatto, R Bianco, I Errea, F Mauri, M Calandra Physical Review B 97 (1), 014306, 2018	88	2018
Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO (001) S Laporte, F Finocchi, L Paulatto, M Blanchard, E Balan, F Guyot, ... Physical Chemistry Chemical Physics 17 (31), 20382-20390, 2015	50	2015
Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, ... Physical Review B 100 (21), 214307, 2019	40	2019
Pressure-induced phase transitions in germanium telluride: Raman signatures of anharmonicity and oxidation A Pawbake, C Bellin, L Paulatto, K Béneut, J Biscaras, C Narayana, ... Physical Review Letters 122 (14), 145701, 2019	40	2019
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint M Markov, J Sjakste, G Barbarino, G Fugallo, L Paulatto, M Lazzeri, ... Physical Review Letters 120 (7), 075901, 2018	27	2018
A. Smo gunov, P. Umari, and RM Wentzcovitch P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... J. Phys. Condens. Matter 21, 395502, 2009	27	2009
X-ray magnetic and natural circular dichroism from first principles: Calculation of - and -edge spectra N Bouldi, NJ Vollmers, CG Delpy-Laplanche, Y Joly, A Juhin, P Sainctavit, ... Physical Review B 96 (8), 085123, 2017	25	2017
Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides R Nemausat, C Gervais, C Brouder, N Trcera, A Bordage, ... Physical Chemistry Chemical Physics 19 (8), 6246-6256, 2017	24	2017

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