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Person# Alfredo Pasquarello

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.

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PHYS-207(c): General physics : quanta

Le cours traite les ondes électromagnétiques (optique géométrique et optique physique) et donne
une introduction à la physique quantique.

PHYS-403: Computer simulation of physical systems I

The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method.

PHYS-819: First-principles modelling of defects in solids

This Summer School aims to provide an overview of the latest advances in the theory and simulation of defects in solids. The event consists of invited talks given by internationally renowned experts in the field, as well as networking opportunities and social events.

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Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giv

First principle

In philosophy and science, a first principle is a basic proposition or assumption that cannot be deduced from any other proposition or assumption. First principles in philosophy are from first cause

Thomas Bischoff, Patrick Gono, Alfredo Pasquarello, Aleksei Tal, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is provided for the ideal crystalline structure through the use of a range-separated hybrid functional, in which the parameters are determined non-empirically from the electron density and the high-frequency dielectric constant. Next, we consider two kinds of band-gap corrections to account for spin-orbit coupling and thermal vibrations including zero-point motions. In particular, the latter effect is accounted for through the special displacement method, which consists in using a single distorted configuration obtained from the vibrational frequencies and eigenmodes, thereby avoiding lengthy molecular dynamics. The sequential consideration of both corrections systematically improves the band gaps, reaching a mean absolute error of 0.17 eV with respect to experimental values. The computational efficiency of our scheme stems from the fact that only a single calculation at the hybrid-functional level is required and that it is sufficient to evaluate the corrections at the semilocal level of theory. Our scheme is thus convenient for the screening of large databases of metal halide perovskites, including large-size systems.

,

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-Ga2O3, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization, including a hybrid functional and two types of semilocal functionals, and discuss how to ensure the piecewise-linearity condition. Then, we determine the formation energies of stable polarons, and show that single-site and multisite polaronic states can be found in close energetic competition. We calculate the hyperfine and superhyperfine parameters associated with each polaron, and discuss the comparison with experiment. Next, we perform nudged-elastic-band calculations to determine energy landscapes and hole transfer rates of all first-nearest-neighbor polaron hoppings. We show that when the piecewise-linearity condition is ensured polaron properties are robust upon variation of the functional adopted, including formation energies, energy barriers, and charge transfer rates. This supports the use of semilocal functionals for calculating polaron transport properties.

Arnaud Guillaume Lorin, Alfredo Pasquarello, Igor Reshetnyak

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the fundamental band gap. However, ab initio studies of the screening in liquid water have remained limited. Here, we use a combined analysis based on the Bethe-Salpeter equation and time-dependent density functional theory. We first show that absorption spectra at near-edge energies are insufficient to assess the accuracy by which the screening is described. Next, when the energy range under scrutiny is extended, we instead find that the IXS spectra are highly sensitive and allow for the selection of the optimal theoretical scheme. This leads to good agreement with experiment over a large range of transferred energies and momenta, and enables establishing the elusive fundamental band gap of liquid water at 9.3 eV. Electron screening is crucial to interpret inelastic X-ray scattering experiments in materials. Here the authors use a combined analysis based on the Bethe-Salpeter equation and time-dependent density functional theory to calculate the dielectric function and obtain the band gap of liquid water.