Biography

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.

Teaching

Alfredo Pasquarello teaches Computer Simulation of Physical Systems I and Physique générale : quantique.

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.

Research group

Members of 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.

Thesis

• 2023 Falleta Stefano      Self-Interaction and Polarons in Density Functional Theory
• 2021 Bischoff Thomas  Nonempirical hybrid functionals for advanced electronic-structure calculations
• 2020 Gono Patrick          Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships
• 2019 Guo Zhendong       Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces
• 2015 Davide Colleoni     Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects 
• 2012 Jan Felix Binder     Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals 
• 2008 Fabien Devynck     First principles study of defects at the SiC/SiO2 interface through hybrid functionals 
• 2007 Luigi Giacomazzi   First principles vibrational spectra of tetrahedrally-bonded glasses: SiO2, GeO2, and GeSe2 
• 2005 Feliciano Giustino  Infrared properties of the Si-SiO2 interface from first principles 
• 2003 Angelo Bongiorno  Simulation of atomistic processes during silicon oxidation 
• 2003 Paolo Umari            Raman spectra of disordered oxides from first principles