| 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 | 30631 | 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 | 8133 | 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 | 1607 | 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 | 1410 | 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 | 634 | 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 | 567 | 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 | 322 | 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 | 274 | 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 | 181 | 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 | 130 | 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 | 118 | 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 | 109 | 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 | 92 | 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 | 51 | 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 | 45 | 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 | 28 | 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 |
| First-principles modeling of chlorine isotope fractionation between chloride-bearing molecules and minerals E Balan, L Créon, C Sanloup, J Aléon, M Blanchard, L Paulatto, H Bureau Chemical Geology 525, 424-434, 2019 | 25 | 2019 |
| 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 |
Francesco MauriSapienza Università di Roma確認したメール アドレス: uniroma1.it
