Alfredo Pasquarello

alfredo.pasquarello@epfl.ch +41 21 693 44 16

vCard

EPFL SB IPHYS CSEA
PH H2 467 (Bâtiment PH)
Station 3
1015 Lausanne

+41 21 693 44 16
Office: PH H2 467
EPFL › SB › IPHYS › CSEA

Website: https://csea.epfl.ch/

+41 21 693 44 16
EPFL › SB › SB-SPH › SPH-ENS

Website: https://sph.epfl.ch/

Biography Awards Publications Teaching & PhD

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.

Awards

EPFL Latsis Prize

Latsis foundation

1998

2025

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons

S. Falletta; J. Coulter; J. B. Varley; D. Åberg; B. Sadigh et al.

2025

Alfredo Pasquarello

Publications

Research

Theses

Teaching

Research group

Awards

2025

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons

Absorption lines of 𝐹 centers in MgO and CaO through time-dependent hybrid-functional theory calculations

Perovskite-perovskite-silicon triple junction solar cells with improved carrier and photon management

Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface

Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections

2024

Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Dynamics of the charge transfer to solvent process in aqueous iodide

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

2023

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

2023 Roadmap on molecular modelling of electrochemical energy materials

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Polaron hopping through piecewise-linear functionals

Many-body screening effects in liquid water

Self-Interaction and Polarons in Density Functional Theory

2022

Hubbard U through polaronic defect states

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Polarons free from many-body self-interaction in density functional theory

Many-Body Self-Interaction and Polarons

Temperature Dependent Properties of the Aqueous Electron

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr<inf>3</inf> Perovskites

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

2021

Electronic Structure of Water from Koopmans-Compliant Functionals

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

High-performance NiOOH/FeOOH electrode for OER catalysis

Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics

Nonempirical hybrid functionals for advanced electronic-structure calculations

2020

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Band alignment at <bold>beta</bold>-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Finite-size corrections of defect energy levels involving ionic polarization

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Picture of the wet electron: a localized transient state in liquid water

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Electron and Hole Polarons at the BiVO4-Water Interface

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

2018

Reactivity and energy level of a localized hole in liquid water

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors"

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

Absolute Energy Levels of Liquid Water