Alfredo Pasquarello

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Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
Peter BroqvistSenior Lecturer, Uppsala UniversityVerified email at kemi.uu.se
Francesco AmbrosioÉcole polytechnique fédérale de LausanneVerified email at epfl.ch
Audrius AlkauskasCenter for Physical Sciences and Technology (FTMC), Vilnius, LithuaniaVerified email at ftmc.lt
Paolo UmariUniversità degli Studi di PadovaVerified email at unipd.it
Carlo MassobrioICubeVerified email at cnrs.fr
Gian-Marco RignaneseDirecteur de Recherches F.R.S.-FNRS / Professeur UCLouvainVerified email at uclouvain.be
Julia WiktorChalmers University of TechnologyVerified email at chalmers.se
Mark S HybertsenSenior Physicist, Emeritus, Center for Functional Nanomaterials, Brookhaven National LaboratoryVerified email at bnl.gov
Giacomo MiceliEcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
Feliciano GiustinoMoncrief Chair of Quantum Materials Engineering, University of TexasVerified email at oden.utexas.edu
Wei ChenUCLouvainVerified email at uclouvain.be
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Verified email at uclouvain.be
Lucio Claudio AndreaniProfessor of Physics, University of Pavia, italyVerified email at unipv.it
Hannu-Pekka KomsaUniversity of OuluVerified email at oulu.fi
Bouzid AssilInstitut de Recherche sur les Céramique IRCER CNRS UMR 7315Verified email at unilim.fr
Oleg YazyevAssociate Professor of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), SwitzerlandVerified email at epfl.ch
Dal Corso AndreaSISSAVerified email at sissa.it
luigi giacomazziCNR IOMVerified email at inwind.it
Johannes SarntheinProfessor für Neurophysiologie, UniversitätsSpital ZürichVerified email at usz.ch

Alfredo Pasquarello

Professor of Condensed Matter Physics, EPFL

Verified email at epfl.ch - Homepage

Computational Condensed Matter


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QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009	31243	2009
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials K Laasonen, A Pasquarello, R Car, C Lee, D Vanderbilt Physical Review B 47 (16), 10142, 1993	1699	1993
Identification of Raman defect lines as signatures of ring structures in vitreous silica A Pasquarello, R Car Physical Review Letters 80 (23), 5145, 1998	554	1998
Finite-size supercell correction schemes for charged defect calculations HP Komsa, TT Rantala, A Pasquarello Physical Review B—Condensed Matter and Materials Physics 86 (4), 045112, 2012	534	2012
Accurate theory of excitons in GaAs-As quantum wells LC Andreani, A Pasquarello Physical Review B 42 (14), 8928, 1990	474	1990
hybridization ratio in amorphous carbon from C core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation R Haerle, E Riedo, A Pasquarello, A Baldereschi Physical Review B 65 (4), 045101, 2001	454	2001
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K A Pasquarello, K Laasonen, R Car, C Lee, D Vanderbilt Physical review letters 69 (13), 1982, 1992	454	1992
Organic cathode for aqueous Zn-ion batteries: taming a unique phase evolution toward stable electrochemical cycling D Kundu, P Oberholzer, C Glaros, A Bouzid, E Tervoort, A Pasquarello, ... Chemistry of materials 30 (11), 3874-3881, 2018	444	2018
First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination A Pasquarello, I Petri, PS Salmon, O Parisel, R Car, É Tóth, DH Powell, ... Science 291 (5505), 856-859, 2001	437	2001
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field P Umari, A Pasquarello Physical Review Letters 89 (15), 157602, 2002	429	2002
Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters T Oda, A Pasquarello, R Car Physical review letters 80 (16), 3622, 1998	364	1998
Defect energy levels in density functional calculations: Alignment and band gap problem A Alkauskas, P Broqvist, A Pasquarello Physical review letters 101 (4), 046405, 2008	359	2008
Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study J Sarnthein, A Pasquarello, R Car Physical review letters 74 (23), 4682, 1995	351	1995
Defect levels through hybrid density functionals: Insights and applications A Alkauskas, P Broqvist, A Pasquarello physica status solidi (b) 248 (4), 775-789, 2011	328	2011
Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids A Dal Corso, A Pasquarello, A Baldereschi, R Car Physical Review B 53 (3), 1180, 1996	313	1996
Interface structure between silicon and its oxide by first-principles molecular dynamics A Pasquarello, MS Hybertsen, R Car Nature 396 (6706), 58-60, 1998	309	1998
Hole subbands in strained GaAs-As quantum wells: Exact solution of the effective-mass equation LC Andreani, A Pasquarello, F Bassani Physical Review B 36 (11), 5887, 1987	300	1987
First-principles codes for computational crystallography in the Quantum-ESPRESSO package S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 574-579, 2005	284	2005
Effect of metal elements in catalytic growth of carbon nanotubes OV Yazyev, A Pasquarello Physical review letters 100 (15), 156102, 2008	280	2008
Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations A Alkauskas, P Broqvist, F Devynck, A Pasquarello Physical review letters 101 (10), 106802, 2008	275	2008

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