Alfredo Pasquarello
EPFL SB IPHYS CSEA
PH H2 467 (Bâtiment PH)
Station 3
1015 Lausanne
+41 21 693 44 16
Office: PH H2 467
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Alfredo Pasquarello effectue ses études en physique à l'Ecole normale supérieure de Pise et à l'Université de Pise et obtient leurs diplômes respectifs en 1986. Il obtient le titre de Docteur ès sciences à l'EPFL en 1991 avec une thèse portant sur les transitions à plusieurs photons dans les solides. Ensuite, il effectue des recherches post-doctorales aux Laboratoires Bell (Murray Hill, New Jersey) sur les propriétés magnétiques des fullerènes de carbone. En 1993, il rejoint l'Institut romand de recherche numérique en physique des matériaux (IRRMA), où sa recherche porte sur des méthodes de simulation ab initio. En 1998, le Prix Latsis de l'EPFL lui est decerné pour son travail de recherche portant sur les matériaux à base de silice désordonnée. Bénéficiant de plusieurs subsides du Fonds National, il constitue ensuite sa propre équipe de recherche à l'IRRMA. En juillet 2003, il est nommé Professeur en Physique théorique de la matière condensée à l'EPFL. Actuellement, il dirige la Chaire de simulation à l'échelle atomique.
Enseignements
Alfredo Pasquarello enseigne le cours de Computer Simulation of Physical Systems I et le cours de Physique générale : quantique.
Groupe de recherche
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).
Recherche
L'activité de recherche porte sur l'étude de phénomènes atomiques aussi bien du point de vue structural que dynamique. Une des motivations principales consiste à donner une description réaliste des mécanismes qui ont lieu à l'échelle atomique et nanométrique, afin de fournir des informations complémentaires par rapport à l'expérience. A cette fin, les interactions entre les atomes sont décrites dans le cadre de la mécanique quantique, par la théorie de la fonctionnelle de la densité. Ce genre de description, soutenue par des calculs de haute performance, permettent de visualiser les proccessus atomiques, agissant ainsi comme de véritables microscopes. Avec la montée en puissance des nanotechnologies, l'utilisation de ces techniques s'étend mondialement, touchant aux domaines de la physique, de la chimie, de la biologie et des sciences des matériaux. Des projets de recherche actuels concernent l'étude des matériaux désordonnés et des interfaces semiconducteur-oxide, trouvant ainsi des applications respectivement dans l'industrie des fibres optiques et dans la technologie de la microélectronique.
Thèses
- 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
Prix et distinctions
Prix Latsis EPFL
Latsis foundation
1998
2025
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
2025Absorption lines of 𝐹 centers in MgO and CaO through time-dependent hybrid-functional theory calculations
Physical Review B. 2025. Vol. 112, num. 10. DOI : 10.1103/d78q-93fc.Perovskite-perovskite-silicon triple junction solar cells with improved carrier and photon management
2025Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface
Angewandte Chemie. 2025. DOI : 10.1002/ange.202507071.Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections
Physical Review Materials. 2025. Vol. 9, num. 1, p. 015402. DOI : 10.1103/PhysRevMaterials.9.015402.2024
Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals
Physical Review B. 2024. Vol. 110, num. 23, p. 235205. DOI : 10.1103/PhysRevB.110.235205.Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO
Physical Review B. 2024. Vol. 110, num. 15, p. 155105. DOI : 10.1103/PhysRevB.110.155105.High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
Journal Of The American Chemical Society. 2024. 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
Journal Of Applied Physics. 2024. Vol. 135, num. 15, p. 150901. DOI : 10.1063/5.0205525.Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Journal Of Applied Physics. 2024. Vol. 135, num. 13, p. 131101. DOI : 10.1063/5.0197658.Dynamics of the charge transfer to solvent process in aqueous iodide
Nature Communications. 2024. Vol. 15, num. 1, p. 2544. DOI : 10.1038/s41467-024-46772-0.Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS). 2024. Vol. 121, num. 10, p. e2311472121. DOI : 10.1073/pnas.2311472121.2023
Band alignments through quasiparticle self-consistent GW with efficient vertex corrections
Physical Review B. 2023. Vol. 108, num. 24, p. 245303. DOI : 10.1103/PhysRevB.108.245303.2023 Roadmap on molecular modelling of electrochemical energy materials
Journal Of Physics-Energy. 2023. Vol. 5, num. 4, p. 041501. DOI : 10.1088/2515-7655/acfe9b.Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
Npj Computational Materials. 2023. Vol. 9, num. 1, p. 108. DOI : 10.1038/s41524-023-01064-x.Many-body screening effects in liquid water
Nature Communications. 2023. Vol. 14, num. 1, p. 2705. DOI : 10.1038/s41467-023-38420-w.Polaron hopping through piecewise-linear functionals
Physical Review B. 2023. Vol. 107, num. 20, p. 205125. DOI : 10.1103/PhysRevB.107.205125.Self-Interaction and Polarons in Density Functional Theory
Lausanne, EPFL, 2023. p. 161. DOI : 10.5075/epfl-thesis-10028.2022
Hubbard U through polaronic defect states
Npj Computational Materials. 2022. Vol. 8, num. 1, p. 263. DOI : 10.1038/s41524-022-00958-6.Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
Npj Computational Materials. 2022. Vol. 8, num. 1, p. 237. DOI : 10.1038/s41524-022-00869-6.Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
ACS Catalysis. 2022. Vol. 12, num. 19, p. 11734 - 11742. DOI : https://doi.org/10.1021/acscatal.2c03331.Many-Body Self-Interaction and Polarons
Physical Review Letters. 2022. Vol. 129, num. 12, p. 126401. DOI : 10.1103/PhysRevLett.129.126401.Polarons free from many-body self-interaction in density functional theory
Physical Review B. 2022. Vol. 106, num. 12, p. 125119. DOI : 10.1103/PhysRevB.106.125119.Temperature Dependent Properties of the Aqueous Electron
Angewandte Chemie International Edition. 2022. p. e202209398. DOI : 10.1002/anie.202209398.Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites
The Journal of Physical Chemistry Letters. 2022. Vol. 13, num. 15, p. 3382 - 3391. DOI : 10.1021/acs.jpclett.2c00281.Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr<inf>3</inf> Perovskites
The International Conference on Ultrafast Phenomena (UP) 2022. 2022. International Conference on Ultrafast Phenomena 2022, Montreal, Canada, 2022-07-18 - 2022-07-22.One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
The Journal of Physical Chemistry Letters. 2022. Vol. 13, num. 13, p. 3066 - 3071. DOI : 10.1021/acs.jpclett.2c00414.2021
Electronic Structure of Water from Koopmans-Compliant Functionals
Journal of Chemical Theory and Computation. 2021. Vol. 17, num. 7, p. 3923 - 3930. DOI : 10.1021/acs.jctc.1c00063.Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
Physical Review Research. 2021. Vol. 3, num. 2, p. 023182. DOI : 10.1103/PhysRevResearch.3.023182.Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW
Physical Review B. 2021. Vol. 103, num. 16, p. L161104. DOI : 10.1103/PhysRevB.103.L161104.High-performance NiOOH/FeOOH electrode for OER catalysis
The Journal of Chemical Physics. 2021. Vol. 154, num. 2, p. 024706. DOI : 10.1063/5.0036019.Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics
Atomic-Scale Modelling of Electrochemical Systems; John Wiley & Sons Ltd, 2021. p. 221 - 240. - 9781119605652.DOI : 10.1002/9781119605652.ch7.
Nonempirical hybrid functionals for advanced electronic-structure calculations
Lausanne, EPFL, 2021. p. 162. DOI : 10.5075/epfl-thesis-8474.2020
Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment
ACS Catalysis. 2020. Vol. 10, num. 22, p. 13186 - 13195. DOI : 10.1021/acscatal.0c03006.Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
Journal of Materials Chemistry A. 2020. Vol. 8, num. 39, p. 20493 - 20502. DOI : 10.1039/d0ta06028c.Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
Chemistry Of Materials. 2020. Vol. 32, num. 19, p. 8393 - 8400. DOI : 10.1021/acs.chemmater.0c02345.Band alignment at <bold>beta</bold>-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations
Applied Physics Letters. 2020. Vol. 117, num. 10, p. 102103. DOI : 10.1063/5.0020442.Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3
The Journal of Physical Chemistry Letters. 2020. Vol. 11, num. 15, p. 6279 - 6285. DOI : 10.1021/acs.jpclett.0c00418.Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Physical Review Research. 2020. Vol. 2, num. 3, p. 032019. DOI : 10.1103/PhysRevResearch.2.032019.Finite-size corrections of defect energy levels involving ionic polarization
Physical Review B. 2020. Vol. 102, num. 4, p. 041115. DOI : 10.1103/PhysRevB.102.041115.Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy
The Journal of Physical Chemistry A. 2020. Vol. 124, num. 26, p. 5378 - 5388. DOI : 10.1021/acs.jpca.0c03458.Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations
Physical Review B. 2020. Vol. 101, num. 23, p. 235302. DOI : 10.1103/PhysRevB.101.235302.Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship
Journal Of Chemical Physics. 2020. Vol. 152, num. 10, p. 104712. DOI : 10.1063/1.5143235.On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2
Journal Of Physical Chemistry C. 2020. Vol. 124, num. 7, p. 4065 - 4072. DOI : 10.1021/acs.jpcc.9b09453.Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships
Lausanne, EPFL, 2020. p. 141. DOI : 10.5075/epfl-thesis-8008.Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics
Theory and Simulation in Physics for Materials Applications. Cutting-Edge Techniques in Theoretical and Computational Materials Science; Springer, 2020. p. 39 - 55. - 9783030377892.DOI : 10.1007/978-3-030-37790-8_3.
2019
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Physical Review Materials. 2019. Vol. 3, num. 12, p. 123802. DOI : 10.1103/PhysRevMaterials.3.123802.Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Npj Computational Materials. 2019. Vol. 5, p. 100. DOI : 10.1038/s41524-019-0238-4.Picture of the wet electron: a localized transient state in liquid water
Chemical Science. 2019. Vol. 10, num. 31, p. 7442 - 7448. DOI : 10.1039/c8sc05101a.Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
Journal Of Physical Chemistry C. 2019. Vol. 123, num. 30, p. 18467 - 18474. DOI : 10.1021/acs.jpcc.9b05015.Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3
Physica Status Solidi-Rapid Research Letters. 2019. Vol. 13, num. 8, p. 1800633. DOI : 10.1002/pssr.201800633.Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
Journal of Catalysis. 2019. Vol. 375, p. 135 - 139. DOI : 10.1016/j.jcat.2019.05.025.Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
Physical Review B. 2019. Vol. 99, num. 20, p. 201114. DOI : 10.1103/PhysRevB.99.201114.Electron and Hole Polarons at the BiVO4-Water Interface
ACS Applied Materials & Interfaces. 2019. Vol. 11, num. 20, p. 18423 - 18426. DOI : 10.1021/acsami.9b03566.Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Physical Review Applied. 2019. Vol. 11, num. 2, p. 024040. 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
ACS Applied Materials & Interfaces. 2019. Vol. 11, num. 1, p. 674 - 682. DOI : 10.1021/acsami.8b16284.Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces
Lausanne, EPFL, 2019. p. 157. DOI : 10.5075/epfl-thesis-9142.2018
Reactivity and energy level of a localized hole in liquid water
Physical Chemistry Chemical Physics. 2018. Vol. 20, num. 48, p. 30281 - 30289. DOI : 10.1039/c8cp03682a.Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7
The Journal of Physical Chemistry Letters. 2018. Vol. 9, num. 19, p. 5698 - 5703. DOI : 10.1021/acs.jpclett.8b02323.Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation
Journal of Materials Chemistry A. 2018. Vol. 6, num. 35, p. 16863 - 16867. DOI : 10.1039/c8ta06466k.Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential
The Journal of Physical Chemistry Letters. 2018. Vol. 9, num. 8, p. 1880 - 1884. DOI : 10.1021/acs.jpclett.8b00573.pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment
ACS Energy Letters. 2018. Vol. 3, num. 4, p. 829 - 834. DOI : 10.1021/acsenergylett.8b00104.Role of Polarons in Water Splitting: The Case of BiVO4
Acs Energy Letters. 2018. Vol. 3, num. 7, p. 1693 - 1697. DOI : 10.1021/acsenergylett.8b00938.Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction
ACS CATALYSIS. 2018. Vol. 8, num. 7, p. 5847 - 5851. DOI : 10.1021/acscatal.8b01120.Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes
Journal of Materials Chemistry A. 2018. Vol. 6, num. 25, p. 11804 - 11810. DOI : 10.1039/c8ta02179a.Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
Physical Review B. 2018. Vol. 97, num. 12, p. 121112(R). DOI : 10.1103/PhysRevB.97.121112.Absolute Energy Levels of Liquid Water
The Journal of Physical Chemistry Letters. 2018. Vol. 9, num. 12, p. 3212 - 3216. DOI : 10.1021/acs.jpclett.8b00891.Origin of low electron-hole recombination rate in metal halide perovskites
Energy & Environmental Science. 2018. Vol. 11, num. 1, p. 101 - 105. DOI : 10.1039/c7ee01981e.pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface
ACS Applied Materials & Interfaces. 2018. Vol. 10, num. 12, p. 10011 - 10021. DOI : 10.1021/acsami.7b16545.Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors"
Physical Review Letters. 2018. Vol. 120, num. 3, p. 039603. DOI : 10.1103/PhysRevLett.120.039603.Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
Physical Review Materials. 2018. Vol. 2, num. 7, p. 073803. DOI : 10.1103/PhysRevMaterials.2.073803.Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling
Chemistry of Materials. 2018. Vol. 30, num. 11, p. 3874 - 3881. DOI : 10.1021/acs.chemmater.8b01317.Partial vibrational density of states for amorphous solids from inelastic neutron scattering
Physical Review B. 2018. Vol. 98, num. 6, p. 064205. DOI : 10.1103/PhysRevB.98.064205.2017
Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level <i>ab initio</i> molecular dynamics
JOURNAL OF PHYSICS-CONDENSED MATTER. 2017. Vol. 29, num. 50. DOI : 10.1088/1361-648X/aa9a00.Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
Journal Of Chemical Physics. 2017. Vol. 147, num. 21, p. 216101. DOI : 10.1063/1.5006146.Alignment of Redox Levels at Semiconductor-Water Interfaces
Chemistry of Materials. 2017. Vol. 30, num. 1, p. 94 - 111. DOI : 10.1021/acs.chemmater.7b02619.Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces
Applied Physics Letters. 2017. Vol. 110, num. 11, p. 111602. DOI : 10.1063/1.4977980.Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity
Applied Physics Letters. 2017. Vol. 110, num. 7, p. 072101. DOI : 10.1063/1.4975934.Accuracy of GW for calculating defect energy levels in solids
Physical Review B. 2017. Vol. 96, num. 2, p. 020101. DOI : 10.1103/PhysRevB.96.020101.Predictive Determination of Band Gaps of Inorganic Halide Perovskites
The Journal of Physical Chemistry Letters. 2017. Vol. 8, num. 22, p. 5507 - 5512. DOI : 10.1021/acs.jpclett.7b02648.Migration of Mg and other interstitial metal dopants in GaN
Physica Status Solidi-Rapid Research Letters. 2017. Vol. 11, num. 7, p. 1700081. DOI : 10.1002/pssr.201700081.Comprehensive modeling of the band gap and absorption spectrum of BiVO4
Physical Review Materials. 2017. Vol. 1, num. 2, p. 022401. DOI : 10.1103/PhysRevMaterials.1.022401.Electronic and structural characterization of barrier-type amorphous aluminium oxide
Electrochimica Acta. 2017. Vol. 224, p. 503 - 516. DOI : 10.1016/j.electacta.2016.12.090.Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
Physical Review Applied. 2017. Vol. 8, num. 1, p. 014010. DOI : 10.1103/PhysRevApplied.8.014010.Electronic Levels of Excess Electrons in Liquid Water
The Journal of Physical Chemistry Letters. 2017. Vol. 8, num. 9, p. 2055 - 2059. DOI : 10.1021/acs.jpclett.7b00699.Partial Molar Volumes of Aqua Ions from First Principles
Journal of Chemical Theory and Computation. 2017. Vol. 13, num. 8, p. 3427 - 3431. DOI : 10.1021/acs.jctc.7b00474.Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
Journal of Chemical Theory and Computation. 2017. Vol. 13, num. 4, p. 1769 - 1777. DOI : 10.1021/acs.jctc.6b01232.2016
Diffusion of interstitial oxygen in silicon and germanium: A hybrid functional study
Journal of physics. Condensed matter : an Institute of Physics journal. 2016. Vol. 28, num. 49. DOI : 10.1088/0953-8984/28/49/495801.Self-compensation due to point defects in Mg-doped GaN
Physical Review B. 2016. Vol. 93, num. 16, p. 165207. DOI : 10.1103/PhysRevB.93.165207.Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study
The Journal of Physical Chemistry B. 2016. Vol. 120, num. 30, p. 7456 - 7470. DOI : 10.1021/acs.jpcb.6b03876.Giant apparent lattice distortions in STM images of corrugated sp2-hybridised monolayers
New Journal of Physics. 2016. Vol. 18, num. 10, p. 103027. DOI : 10.1088/1367-2630/18/10/103027.Oxygen defects in GaAs: A hybrid functional study
Physical Review B. 2016. Vol. 93, num. 12, p. 125208. DOI : 10.1103/PhysRevB.93.125208.Ab initio Electronic Structure of Liquid Water
Physical Review Letters. 2016. Vol. 117, p. 186401. DOI : 10.1103/PhysRevLett.117.186401.Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
Journal of Chemical Theory and Computation. 2016. Vol. 12, num. 8, p. 3456 - 3462. DOI : 10.1021/acs.jctc.6b00271.Oxygen defects in amorphous Al2O3: A hybrid functional study
Applied Physics Letters. 2016. Vol. 109, num. 6, p. 062903. DOI : 10.1063/1.4961125.Absolute deformation potentials of two-dimensional materials
Physical Review B. 2016. Vol. 94, num. 24, p. 245411. DOI : 10.1103/PhysRevB.94.245411.Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
The Journal of chemical physics. 2016. Vol. 143, num. 24. DOI : 10.1063/1.4938189.2015
Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study
Microelectronic Engineering. 2015. Vol. 147, p. 260 - 263. DOI : 10.1016/j.mee.2015.04.117.Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study
Physical Review B. 2015. Vol. 92, num. 12, p. 125304. DOI : 10.1103/PhysRevB.92.125304.Interfacial Ga-As suboxide: Structural and electronic properties
Applied Physics Letters. 2015. Vol. 107, num. 3, p. 031605. DOI : 10.1063/1.4927311.Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
Journal of Chemical Physics. 2015. Vol. 142, num. 3, p. 034501. DOI : 10.1063/1.4905333.Energetics of native point defects in GaN: A density-functional study
Microelectronic Engineering. 2015. Vol. 147, p. 51 - 54. DOI : 10.1016/j.mee.2015.04.015.Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study
Applied Physics Letters. 2015. Vol. 107, num. 21, p. 211601. DOI : 10.1063/1.4936240.Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects
Lausanne, EPFL, 2015. p. 134. DOI : 10.5075/epfl-thesis-6898.First-principles determination of defect energy levels through hybrid density functionals and GW
Journal of Physics: Condensed Matter. 2015. Vol. 27, num. 13, p. 133202. DOI : 10.1088/0953-8984/27/13/133202.Accurate band gaps of extended systems via efficient vertex corrections in GW
Physical Review B. 2015. Vol. 92, num. 4, p. 041115. DOI : 10.1103/PhysRevB.92.041115.2014
Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
Physical Review B. 2014. Vol. 89, num. 24, p. 245306. DOI : 10.1103/PhysRevB.89.245306.Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond
Applied Surface Science. 2014. Vol. 291, p. 16 - 19. DOI : 10.1016/j.apsusc.2013.07.150.Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles
Applied Surface Science. 2014. Vol. 291, p. 64 - 68. DOI : 10.1016/j.apsusc.2013.09.031.Origin of Fermi-level pinning at GaAs surfaces and interfaces
Journal of Physics: Condensed Matter. 2014. Vol. 26, num. 49, p. 492202. DOI : 10.1088/0953-8984/26/49/492202.Band-edge positions in GW: Effects of starting point and self-consistency
Physical Review B. 2014. Vol. 90, num. 16, p. 165133. DOI : 10.1103/PhysRevB.90.165133.The O-As defect in GaAs: A hybrid density functional study
Applied Surface Science. 2014. Vol. 291, p. 6 - 10. DOI : 10.1016/j.apsusc.2013.09.063.Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)
Physical Review B. 2014. Vol. 89, num. 20, p. 205309. DOI : 10.1103/PhysRevB.89.205309.Infrared spectra of jennite and tobermorite from first-principles
Cement and Concrete Research. 2014. Vol. 60, p. 11 - 23. DOI : 10.1016/j.cemconres.2014.03.004.2013
Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study
Microelectronic Engineering. 2013. Vol. 109, p. 60 - 63. DOI : 10.1016/j.mee.2013.03.053.First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces
Applied Physics Letters. 2013. Vol. 102, num. 20, p. 201607. DOI : 10.1063/1.4807730.Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
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Doctorant·es actuel·les
A dirigé les thèses EPFL de
Paolo Umari, Angelo Bongiorno, Feliciano Giustino, Luigi Giacomazzi, Fabien Devynck, Jan Felix Binder, Davide Colleoni, Zhendong Guo, Patrick Gono, Thomas Bischoff, Stefano Falletta
Cours
Computer simulation of physical systems I
PHYS-403
Les deux sujets principaux du cours sont la dynamique moléculaire classique et la méthode Monte Carlo.
Physique générale : quantique
PHYS-207(c)
Le cours traite les ondes électromagnétiques (optique géométrique et optique physique) et donne une introduction à la physique quantique.