Nicola Marzari

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Giovanni PizziLaboratory for Materials Simulations, Paul Scherrer Institute (PSI), Villigen PSI, SwitzerlandVerified email at psi.ch
David VanderbiltProfessor of Physics and Astronomy, Rutgers UniversityVerified email at physics.rutgers.edu
Marco GibertiniUniversity of Modena and Reggio EmiliaVerified email at unimore.it
Matteo CococcioniUniversity of PaviaVerified email at unipv.it
Iurii TimrovPaul Scherrer Institut (PSI)Verified email at psi.ch
Davide CampiUniversity of Milano-BicoccaVerified email at unimib.it
Francesco MauriSapienza Università di RomaVerified email at uniroma1.it
Nicolas MounetPhysicist, CERNVerified email at cern.ch
Young-Su LeeKorea Institute of Science and TechnologyVerified email at kist.re.kr
Thibault SohierCNRS, Laboratoire Charles Coulomb, MontpellierVerified email at umontpellier.fr
Oliviero AndreussiAssociate Professor, Department of Chemistry and Biochemistry, Boise State UniversityVerified email at boisestate.edu
Antimo MarrazzoAssistant Professor (RTDb) at SISSAVerified email at sissa.it
Boris KozinskyHarvard UniversityVerified email at seas.harvard.edu
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
Andrea CepellottiHarvard University, School of Engineering and Applied SciencesVerified email at g.harvard.edu
Heather J. KulikChemical Engineering and Chemistry, Massachusetts Institute of TechnologyVerified email at mit.edu
Jonathan YatesDepartment of Materials, University of OxfordVerified email at materials.ox.ac.uk
Arash MostofiDepartments of Materials and Physics, Imperial College LondonVerified email at imperial.ac.uk
Ivano E. CastelliProfessor, Autonomous Materials Discovery, DTU EnergyVerified email at dtu.dk
Damian ScherlisUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar

Nicola Marzari

École Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)

Verified email at epfl.ch - Homepage

computational materials science condensed matter physics density-functional theory


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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	29354	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
Maximally localized generalized Wannier functions for composite energy bands N Marzari, D Vanderbilt Physical review B 56 (20), 12847, 1997	5052	1997
wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari Computer physics communications 178 (9), 685-699, 2008	3910	2008
Maximally localized Wannier functions: Theory and applications N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt Reviews of Modern Physics 84 (4), 1419-1475, 2012	3122	2012
Uniaxial strain in graphene by Raman spectroscopy: peak splitting, Grüneisen parameters, and sample orientation TMG Mohiuddin, A Lombardo, RR Nair, A Bonetti, G Savini, R Jalil, ... Physical Review B—Condensed Matter and Materials Physics 79 (20), 205433, 2009	2324	2009
Maximally localized Wannier functions for entangled energy bands I Souza, N Marzari, D Vanderbilt Physical Review B 65 (3), 035109, 2001	2228	2001
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari Computer Physics Communications 185 (8), 2309-2310, 2014	2087	2014
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ... Nature nanotechnology 13 (3), 246-252, 2018	1717	2018
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
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives N Mounet, N Marzari Physical Review B—Condensed Matter and Materials Physics 71 (20), 205214, 2005	1364	2005
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016	1327	2016
Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... The Journal of chemical physics 152 (15), 2020	1313	2020
Thermal contraction and disordering of the Al (110) surface N Marzari, D Vanderbilt, A De Vita, MC Payne Physical review letters 82 (16), 3296, 1999	1297	1999
Large-Area Epitaxial Monolayer MoS₂ D Dumcenco, D Ovchinnikov, K Marinov, P Lazic, M Gibertini, N Marzari, ... ACS nano 9 (4), 4611-4620, 2015	935	2015
The shear mode of multilayer graphene PH Tan, WP Han, WJ Zhao, ZH Wu, K Chang, H Wang, YF Wang, ... Nature materials 11 (4), 294-300, 2012	745	2012
Density Functional Theory in Transition-Metal Chemistry: <?format ?>A Self-Consistent Hubbard Approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari Physical Review Letters 97 (10), 103001, 2006	691	2006
AiiDA: automated interactive infrastructure and database for computational science G Pizzi, A Cepellotti, R Sabatini, N Marzari, B Kozinsky Computational Materials Science 111, 218-230, 2016	619	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
Precision and efficiency in solid-state pseudopotential calculations G Prandini, A Marrazzo, IE Castelli, N Mounet, N Marzari npj Computational Materials 4 (1), 72, 2018	572	2018

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