Alfredo Pasquarello

Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids. Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.Publications Interface structure between silicon and its oxide by first-principles molecular dynamics, A. Pasquarello, M. S. Hybertsen, and R. Car, Nature 396, 58 (1998).Ring currents in icosahedral C60, A. Pasquarello, M. Schlueter, and R. C. Haddon, Science 257, 1660 (1992).Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2, J. Sarnthein, A. Pasquarello, and R. Car, Science 275, 1925 (1997).First solvation shell of the Cu(II) aqua ion: Evidence for fivefold coordination, A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, E. Toth, D. H. Powell, H. E. Fischer, L. Helm, and A. E. Merbach, Science 291, 856 (2001).Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K, A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Physical Review Letters 69, 1982 (1992).Si 2p core-level shifts at the Si(001)-SiO2 interface: a first-principles study, A. Pasquarello, M. S. Hybertsen and R. Car, Physical Review Letters 74, 1024 (1995).Identification of Raman defect lines as signatures of ring structures in vitreous silica, A. Pasquarello and R. Car, Physical Review Letters 80, 5154 (1998).Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials, K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Physical Review B 47, 10142 (1993).Accurate theory of excitons in GaAs/GaAlAs quantum wells, L. C. Andreani and A. Pasquarello, Physical Review B 42, 8928 (1990). Full list of publications from Full list of publications at Infoscience (EPFL) and ResearcherID.Research The research activity covers the study of atomic-scale phenomena both from the structural and dynamical point of view. The aim is to complement experiment by providing a realistic description of the mechanisms occurring on the atomic and nanometer scale. This is achieved by accurately accounting for the interactions between atoms within a quantum mechanical description of the electronic structure, based on density functional theory. Such approaches, sustained by high performance computers, permit the visualization of atomic processes, acting as genuine microscopes. With the advent of nanotechnologies, the spread of these techniques is nowadays growing worldwide, reaching research areas in physics, chemistry, biology, and materials science. Specific research projects concern the study of disordered materials and of oxide-semiconductor interfaces, which currently find applications in glass manufacturing and in microelectronic technology, respectively.Theses 2023 Falleta Stefano Self-interaction and polarons in density functional theory2021 Bischoff Thomas Nonempirical hybrid functionals for advanced electronic-structure calculations2020 Gono Patrick Computational modeling of the oxygen evolution reaction at semiconductor-water interfaces: A path towards breaking linear scaling relationships2019 Guo Zhendong Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces2015 Davide Colleoni Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects2012 Jan Felix Binder Electronic and structural properties of the Ge/GeO2 interface through hybrid functionals2008 Fabien Devynck First principles study of defects at the SiC/SiO2 interface through hybrid functionals2007 Luigi Giacomazzi First principles vibrational spectra of tetrahedrally-bonded glasses: SiO2, GeO2, and GeSe22005 Feliciano Giustino Infrared properties of the Si-SiO2 interface from first principles2003 Angelo Bongiorno Simulation of atomistic processes during silicon oxidation2003 Paolo Umari Raman spectra of disordered oxides from first principlesTeaching Alfredo Pasquarello teaches Computer Simulation of Physical Systems I and Physique générale : quantique.Research group Members of Chair of Atomic Scale Simulation. Teaching & PhD PhD Students Giorgio Palermo Past EPFL PhD Students Paolo Umari, Angelo Bongiorno, Feliciano Giustino, Luigi Giacomazzi, Fabien Devynck, Jan Felix Binder, Davide Colleoni, Zhendong Guo, Patrick Gono, Thomas Bischoff, Stefano Falletta Courses Computer simulation of physical systems I PHYS-403 The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. General physics : quanta PHYS-207(c) The course treats electromagnetic waves, including both geometrical optics and physical optics, andgives an introduction to quantum physics. Awards EPFL Latsis Prize Latsis foundation 1998