Alfredo Pasquarello

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

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

Teaching

Research group

Awards

EPFL Latsis Prize

Latsis foundation

1998

Journal Articles

2024

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

H. WangR. OuyangW. ChenA. Pasquarello

Journal Of The American Chemical Society. 2024-05-03. DOI : 10.1021/jacs.4c03507.

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

X. ZhangM. E. TurianskyL. RazinkovasM. MaciaszekP. Broqvist  et al.

Journal Of Applied Physics. 2024-04-21. DOI : 10.1063/5.0205525.

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

S. FallettaA. Pasquarello

Journal Of Applied Physics. 2024-04-07. DOI : 10.1063/5.0197658.

Dynamics of the charge transfer to solvent process in aqueous iodide

J. LanM. CherguiA. Pasquarello

Nature Communications. 2024-03-21. DOI : 10.1038/s41467-024-46772-0.

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

A. TalT. BischoffA. Pasquarello

Proceedings Of The National Academy Of Sciences Of The United States Of America. 2024-03-05. DOI : 10.1073/pnas.2311472121.

2023

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

A. LorinT. BischoffA. TalA. Pasquarello

Physical Review B. 2023-12-05. DOI : 10.1103/PhysRevB.108.245303.

2023 Roadmap on molecular modelling of electrochemical energy materials

C. ZhangJ. ChengY. ChenM. K. Y. ChanQ. Cai  et al.

Journal Of Physics-Energy. 2023-10-01. DOI : 10.1088/2515-7655/acfe9b.

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

J. YangS. FallettaA. Pasquarello

Npj Computational Materials. 2023-06-21. DOI : 10.1038/s41524-023-01064-x.

Polaron hopping through piecewise-linear functionals

S. FallettaA. Pasquarello

Physical Review B. 2023-05-15. DOI : 10.1103/PhysRevB.107.205125.

Many-body screening effects in liquid water

I. ReshetnyakA. LorinA. Pasquarello

Nature Communications. 2023-05-11. DOI : 10.1038/s41467-023-38420-w.

2022

Hubbard U through polaronic defect states

S. FallettaA. Pasquarello

Npj Computational Materials. 2022-12-31. DOI : 10.1038/s41524-022-00958-6.

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

H. WangA. TalT. BischoffP. GonoA. Pasquarello

Npj Computational Materials. 2022-11-15. DOI : 10.1038/s41524-022-00869-6.

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

S. LyuJ. WiktorA. Pasquarello

Acs Catalysis. 2022-10-07. DOI : 10.1021/acscatal.2c0333111734.

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

S. FallettaA. Pasquarello

Physical Review B. 2022-09-14. DOI : 10.1103/PhysRevB.106.125119.

Many-Body Self-Interaction and Polarons

S. FallettaA. Pasquarello

Physical Review Letters. 2022-09-14. DOI : 10.1103/PhysRevLett.129.126401.

Temperature Dependent Properties of the Aqueous Electron

J. LanV. V. RybkinA. Pasquarello

Angewandte Chemie-International Edition. 2022-08-08. DOI : 10.1002/anie.202209398.

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

J. YangS. FallettaA. Pasquarello

The Journal of Physical Chemistry Letters. 2022. DOI : 10.1021/acs.jpclett.2c00414.

2021

Electronic Structure of Water from Koopmans-Compliant Functionals

J. M. de AlmeidaN. L. NguyenN. ColonnaW. ChenC. Rodrigues Miranda  et al.

Journal of Chemical Theory and Computation. 2021-06-17. DOI : 10.1021/acs.jctc.1c00063.

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

T. BischoffI. ReshetnyakA. Pasquarello

Physical Review Research. 2021-06-04. DOI : 10.1103/PhysRevResearch.3.023182.

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

A. TalW. ChenA. Pasquarello

Physical Review B. 2021-04-08. DOI : 10.1103/PhysRevB.103.L161104.

High-performance NiOOH/FeOOH electrode for OER catalysis

P. GonoA. Pasquarello

The Journal of Chemical Physics. 2021-01-12. DOI : 10.1063/5.0036019.

2020

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

Z. GuoF. AmbrosioA. Pasquarello

ACS Catalysis. 2020-10-29. DOI : 10.1021/acscatal.0c03006.

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

S. FallettaP. GonoZ. GuoS. KampouriK. C. Stylianou  et al.

Journal Of Materials Chemistry A. 2020-10-21. DOI : 10.1039/d0ta06028c.

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

N. OsterbackaP. ErhartS. FallettaA. PasquarelloJ. Wiktor

Chemistry Of Materials. 2020-10-13. DOI : 10.1021/acs.chemmater.0c02345.

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

S. LyuA. Pasquarello

Applied Physics Letters. 2020-09-08. DOI : 10.1063/5.0020442.

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. BergerJ. WiktorA. Pasquarello

Journal Of Physical Chemistry Letters. 2020-08-06. DOI : 10.1021/acs.jpclett.0c00418.

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

A. TalP. LiuG. KresseA. Pasquarello

Physical Review Research. 2020-07-20. DOI : 10.1103/PhysRevResearch.2.032019.

Finite-size corrections of defect energy levels involving ionic polarization

S. FallettaJ. WiktorA. Pasquarello

Physical Review B. 2020-07-17. DOI : 10.1103/PhysRevB.102.041115.

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

L. P. RamirezJ.-J. GalletF. BournelF. LimS. Carniato  et al.

Journal Of Physical Chemistry A. 2020-07-02. DOI : 10.1021/acs.jpca.0c03458.

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

T. BischoffI. ReshetnyakA. Pasquarello

Physical Review B. 2020-06-01. DOI : 10.1103/PhysRevB.101.235302.

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

P. GonoA. Pasquarello

Journal Of Chemical Physics. 2020-03-14. DOI : 10.1063/1.5143235.

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

G. CapanoF. AmbrosioS. KampouriK. C. StylianouA. Pasquarello  et al.

Journal Of Physical Chemistry C. 2020-02-20. DOI : 10.1021/acs.jpcc.9b09453.

2019

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

T. BischoffJ. WiktorW. ChenA. Pasquarello

Physical Review Materials. 2019-12-16. DOI : 10.1103/PhysRevMaterials.3.123802.

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

N. G. HoermannZ. GuoF. AmbrosioO. AndreussiA. Pasquarello  et al.

Npj Computational Materials. 2019-10-11. DOI : 10.1038/s41524-019-0238-4.

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

M. PizzocheroF. AmbrosioA. Pasquarello

Chemical Science. 2019-08-21. DOI : 10.1039/c8sc05101a.

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

A. BouzidA. Pasquarello

Physica Status Solidi-Rapid Research Letters. 2019-08-01. DOI : 10.1002/pssr.201800633.

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

P. GonoF. AmbrosioA. Pasquarello

Journal Of Physical Chemistry C. 2019-08-01. DOI : 10.1021/acs.jpcc.9b05015.

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

A. BouzidP. GonoA. Pasquarello

Journal of Catalysis. 2019-07-01. DOI : 10.1016/j.jcat.2019.05.025.

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

T. BischoffI. ReshetnyakA. Pasquarello

Physical Review B. 2019-05-31. DOI : 10.1103/PhysRevB.99.201114.

Electron and Hole Polarons at the BiVO4-Water Interface

J. WiktorA. Pasquarello

ACS Applied Materials & Interfaces. 2019-05-22. DOI : 10.1021/acsami.9b03566.

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

Z. GuoF. AmbrosioA. Pasquarello

Physical Review Applied. 2019-02-15. DOI : 10.1103/PhysRevApplied.11.024040.

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

P. OberholzerE. TervoortA. BouzidA. PasquarelloD. Kundu

Acs Applied Materials & Interfaces. 2019-01-09. DOI : 10.1021/acsami.8b16284.

2018

Reactivity and energy level of a localized hole in liquid water

F. AmbrosioA. Pasquarello

Physical Chemistry Chemical Physics. 2018-12-28. DOI : 10.1039/c8cp03682a.

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

J. WiktorI. ReshetnyakM. StrachM. ScarongellaR. Buonsanti  et al.

Journal Of Physical Chemistry Letters. 2018-10-04. DOI : 10.1021/acs.jpclett.8b02323.

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

J. WiktorF. AmbrosioA. Pasquarello

Journal Of Materials Chemistry A. 2018-09-21. DOI : 10.1039/c8ta06466k.

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

P. GonoJ. WiktorF. AmbrosioA. Pasquarello

ACS CATALYSIS. 2018. DOI : 10.1021/acscatal.8b01120.

Role of Polarons in Water Splitting: The Case of BiVO4

J. WiktorF. AmbrosioA. Pasquarello

ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00938.

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

F. AmbrosioJ. WiktorA. Pasquarello

ACS APPLIED MATERIALS AND INTERFACES. 2018. DOI : 10.1021/acsami.7b16545.

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

F. AmbrosioJ. WiktorA. Pasquarello

ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00104.

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

D. WhittakerL. GiacomazziD. AdrojaS. BenningtonA. Pasquarello  et al.

Physical Review B. 2018. DOI : 10.1103/PhysRevB.98.064205.

Origin of low electron-hole recombination rate in metal halide perovskites

F. AmbrosioJ. WiktorF. De AngelisA. Pasquarello

ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee01981e.

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

D. KunduP. OberholzerC. GlarosA. BouzidE. Tervoort  et al.

CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.8b01317.

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

G. MiceliW. ChenI. ReshetnyakA. Pasquarello

Physical Review B. 2018. DOI : 10.1103/PhysRevB.97.121112.

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

W. ChenG. MiceliG. RignaneseA. Pasquarello

Physical Review Materials. 2018. DOI : 10.1103/PhysRevMaterials.2.073803.

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Z. GuoF. AmbrosioA. Pasquarello

JOURNAL OF MATERIALS CHEMISTRY A. 2018. DOI : 10.1039/c8ta02179a.

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

W. ChenA. Pasquarello

Physical Review Letters. 2018. DOI : 10.1103/PhysRevLett.120.039603.

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

A. BouzidA. Pasquarello

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00573.

Alignment of Redox Levels at Semiconductor-Water Interfaces

Z. GuoF. AmbrosioW. ChenP. GonoA. Pasquarello

CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.7b02619.

Absolute Energy Levels of Liquid Water

F. AmbrosioZ. GuoA. Pasquarello

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00891.

2017

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

J. WiktorF. AmbrosioA. Pasquarello

Journal Of Chemical Physics. 2017. DOI : 10.1063/1.5006146.

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

J. WiktorI. ReshetnyakF. AmbrosioA. Pasquarello

Physical Review Materials. 2017. DOI : 10.1103/PhysRevMaterials.1.022401.

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

J. WiktorU. RothlisbergerA. Pasquarello

The Journal of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b02648.

Migration of Mg and other interstitial metal dopants in GaN

G. MiceliA. Pasquarello

Physica Status Solidi-Rapid Research Letters. 2017. DOI : 10.1002/pssr.201700081.

Accuracy of GW for calculating defect energy levels in solids

W. ChenA. Pasquarello

Physical Review B. 2017. DOI : 10.1103/PhysRevB.96.020101.

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

A. BouzidA. Pasquarello

Physical Review Applied. 2017. DOI : 10.1103/PhysRevApplied.8.014010.

Partial Molar Volumes of Aqua Ions from First Principles

J. WiktorF. BrunevalA. Pasquarello

Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.7b00474.

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

A. BouzidA. Pasquarello

Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.6b01232.

Electronic Levels of Excess Electrons in Liquid Water

F. AmbrosioG. MiceliA. Pasquarello

Journal Of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b00699.

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

R. MeliG. MiceliA. Pasquarello

Applied Physics Letters. 2017. DOI : 10.1063/1.4975934.

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

D. ColleoniG. PourtoisA. Pasquarello

Applied Physics Letters. 2017. DOI : 10.1063/1.4977980.

Electronic and structural characterization of barrier-type amorphous aluminium oxide

F. EvangelistiM. StiefelO. GusevaR. P. NiaR. Hauert  et al.

Electrochimica Acta. 2017. DOI : 10.1016/j.electacta.2016.12.090.

2016

Absolute deformation potentials of two-dimensional materials

J. WiktorA. Pasquarello

Physical Review B. 2016. DOI : 10.1103/PhysRevB.94.245411.

Ab initio Electronic Structure of Liquid Water

W. ChenF. AmbrosioG. MiceliA. Pasquarello

Physical Review Letters. 2016. DOI : 10.1103/PhysRevLett.117.186401.

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

G. MiceliJ. HutterA. Pasquarello

Journal Of Chemical Theory And Computation. 2016. DOI : 10.1021/acs.jctc.6b00271.

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

F. AmbrosioG. MiceliA. Pasquarello

Journal Of Physical Chemistry B. 2016. DOI : 10.1021/acs.jpcb.6b03876.

Oxygen defects in amorphous Al2O3: A hybrid functional study

Z. GuoF. AmbrosioA. Pasquarello

Applied Physics Letters. 2016. DOI : 10.1063/1.4961125.

Self-compensation due to point defects in Mg-doped GaN

G. MiceliA. Pasquarello

Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.165207.

Oxygen defects in GaAs: A hybrid functional study

D. ColleoniA. Pasquarello

Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.125208.

2015

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

D. ColleoniG. MiceliA. Pasquarello

Applied Physics Letters. 2015. DOI : 10.1063/1.4936240.

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

D. ColleoniG. MiceliA. Pasquarello

Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.125304.

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

D. ColleoniG. MiceliA. Pasquarello

Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.117.

Energetics of native point defects in GaN: A density-functional study

G. MiceliA. Pasquarello

Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.015.

Interfacial Ga-As suboxide: Structural and electronic properties

D. ColleoniA. Pasquarello

Applied Physics Letters. 2015. DOI : 10.1063/1.4927311.

Accurate band gaps of extended systems via efficient vertex corrections in GW

W. ChenA. Pasquarello

Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.041115.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

G. MiceliS. de GironcoliA. Pasquarello

Journal Of Chemical Physics. 2015. DOI : 10.1063/1.4905333.

2014

Band-edge positions in GW: Effects of starting point and self-consistency

W. ChenA. Pasquarello

Physical Review B. 2014. DOI : 10.1103/PhysRevB.90.165133.

Origin of Fermi-level pinning at GaAs surfaces and interfaces

D. ColleoniG. MiceliA. Pasquarello

Journal Of Physics-Condensed Matter. 2014. DOI : 10.1088/0953-8984/26/49/492202.

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

J. F. BinderA. Pasquarello

Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.245306.

Infrared spectra of jennite and tobermorite from first-principles

A. VidmerG. SclauzeroA. Pasquarello

Cement And Concrete Research. 2014. DOI : 10.1016/j.cemconres.2014.03.004.

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)

K. SteinerW. ChenA. Pasquarello

Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.205309.

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

G. SclauzeroA. Pasquarello

Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.031.

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

G. MiceliA. Pasquarello

Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.07.150.

The O-As defect in GaAs: A hybrid density functional study

D. ColleoniA. Pasquarello

Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.063.

2013

First-principles study of H adsorption on graphene/SiC(0001)

G. SclauzeroA. Pasquarello

Physica Status Solidi B-Basic Solid State Physics. 2013. DOI : 10.1002/pssb.201300084.

Reviews

2015

First-principles determination of defect energy levels through hybrid density functionals and GW

W. ChenA. Pasquarello

Journal Of Physics-Condensed Matter. 2015. DOI : 10.1088/0953-8984/27/13/133202.

Theses

2023

Self-Interaction and Polarons in Density Functional Theory

S. Falletta / A. Pasquarello (Dir.)

Lausanne, EPFL, 2023. DOI : 10.5075/epfl-thesis-10028.

2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

T. Bischoff / A. Pasquarello (Dir.)

Lausanne, EPFL, 2021. DOI : 10.5075/epfl-thesis-8474.

2020

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

P. Gono / A. Pasquarello (Dir.)

Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-8008.

2019

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

Z. Guo / A. Pasquarello (Dir.)

Lausanne, EPFL, 2019. DOI : 10.5075/epfl-thesis-9142.

2015

Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects

D. Colleoni / A. Pasquarello (Dir.)

Lausanne, EPFL, 2015. DOI : 10.5075/epfl-thesis-6898.

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, and gives an introduction to quantum physics.