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
Audrius AlkauskasCenter for Physical Sciences and Technology (FTMC), Vilnius, LithuaniaVerified email at ftmc.lt
Francesco AmbrosioÉcole polytechnique fédérale de LausanneVerified email at epfl.ch
Paolo UmariUniversità degli Studi di PadovaVerified email at unipd.it
Carlo MassobrioIPCMSVerified email at ipcms.unistra.fr
Gian-Marco RignaneseDirecteur de Recherches F.R.S.-FNRS / Professeur UCLouvainVerified email at uclouvain.be
Giacomo MiceliEcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
Mark S HybertsenSenior Physicist, Emeritus, Center for Functional Nanomaterials, Brookhaven National LaboratoryVerified email at bnl.gov
Julia WiktorChalmers University of TechnologyVerified email at chalmers.se
Feliciano GiustinoMoncrief Chair of Quantum Materials Engineering, University of TexasVerified email at oden.utexas.edu
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Verified email at uclouvain.be
Wei ChenUCLouvainVerified 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
Zhendong Guo(郭振东）EPFLVerified email at epfl.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 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	29059	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	1658	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	533	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	506	2012
Accurate theory of excitons in GaAs-As quantum wells LC Andreani, A Pasquarello Physical Review B 42 (14), 8928, 1990	471	1990
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	446	1992
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	444	2001
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	430	2001
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	413	2018
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field P Umari, A Pasquarello Physical Review Letters 89 (15), 157602, 2002	402	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	363	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	352	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	342	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	321	2011
Interface structure between silicon and its oxide by first-principles molecular dynamics A Pasquarello, MS Hybertsen, R Car Nature 396 (6706), 58-60, 1998	305	1998
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	302	1996
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	299	1987
Effect of metal elements in catalytic growth of carbon nanotubes OV Yazyev, A Pasquarello Physical review letters 100 (15), 156102, 2008	274	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	270	2008
Theory of Si 2p core-level shifts at the Si(001)- interface A Pasquarello, MS Hybertsen, R Car Physical Review B 53 (16), 10942, 1996	265	1996

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