Publications related to Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

Related publications (30)

Hitting with Probability One for Stochastic Heat Equations with Additive Noise

We study the hitting probabilities of the solution to a system of d stochastic heat equations with additive noise subject to Dirichlet boundary conditions. We show that for any bounded Borel set with positive (d-6)\documentclass[12pt]{minimal} \usepackage{ ...

Springer/Plenum Publishers2024

Dynamical system approach to navigation around obstacles

Aude Billard, Aradhana Nayak

In this article, we propose a dynamical system to avoid obstacles which are star shaped and simultaneously converge to a goal. The convergence is almost-global in a domain and the stationary points are identified explicitly. Our approach is based on the id ...

2024

Reliable data-driven decision-making through optimal transport

Bahar Taskesen

Decision-making permeates every aspect of human and societal development, from individuals' daily choices to the complex decisions made by communities and institutions. Central to effective decision-making is the discipline of optimization, which seeks th ...

EPFL2024

Reducing uncertainties in response predictions of earthquake-damaged masonry buildings using data from image-based inspection

Ian Smith, Katrin Beyer, Bryan German Pantoja Rosero, Mathias Christian Haindl Carvallo

Image information about the state of a building after an earthquake, which can be collected without endangering the post-earthquake reconnaissance activities, can be used to reduce uncertainties in response predictions for future seismic events. This paper ...

Springer2024

A Note on Lenses in Arrangements of Pairwise Intersecting Circles in the Plane

Rom Pinchasi

Let F be a family of n pairwise intersecting circles in the plane. We show that the number of lenses, that is convex digons, in the arrangement induced by F is at most 2n - 2. This bound is tight. Furthermore, if no two circles in F touch, then the geometr ...

Electronic Journal Of Combinatorics2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Thick points of the planar GFF are totally disconnected for all & gamma;=6 0*

Juhan Aru

We prove that the set of-y-thick points of a planar Gaussian free field (GFF) with Dirichlet boundary conditions is a.s. totally disconnected for all-y =6 0. Our proof relies on the coupling between a GFF and the nested CLE4. In particular, we show that th ...

INST MATHEMATICAL STATISTICS-IMS2023

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

Alfredo Pasquarello, Arnaud Guillaume Lorin

Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent GW schemes with or ...

2023

The first Grushin eigenvalue on cartesian product domains

Joachim Stubbe, Luigi Provenzano

In this paper, we consider the first eigenvalue.1(O) of the Grushin operator.G :=.x1 + |x1|2s.x2 with Dirichlet boundary conditions on a bounded domain O of Rd = R d1+ d2. We prove that.1(O) admits a unique minimizer in the class of domains with prescribed ...

WALTER DE GRUYTER GMBH2023

Present design of the Steering Mirror Assembly (SMA) for ITER ECHUL

Timothy Goodman, René Chavan, Anastasia Xydou

In the ITER Tokamak, four Electron Cyclotron Heating Upper Launchers (ECHUL) are needed to control plasma instabilities at the rational surfaces, most importantly the q = 3/2 and q = 2/1 neoclassical tearing modes (NTMs). Each ECHUL is equipped with a set ...

2023

State of the Art in Dense Monocular Non-Rigid 3D Reconstruction

Pascal Fua

3D reconstruction of deformable (or non-rigid) scenes from a set of monocular 2D image observations is a long-standing and actively researched area of computer vision and graphics. It is an ill-posed inverse problem, since-without additional prior assumpti ...

WILEY2023

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

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Equivariant Neural Architectures for Representing and Generating Graphs

Clément Arthur Yvon Vignac

Graph machine learning offers a powerful framework with natural applications in scientific fields such as chemistry, biology and material sciences. By representing data as a graph, we encode the prior knowledge that the data is composed of a set of entiti ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Results on Sparse Integer Programming and Geometric Independent Sets

Jana Tabea Cslovjecsek

An integer linear program is a problem of the form max{c^T x : Ax=b, x >= 0, x integer}, where A is in Z^(n x m), b in Z^m, and c in Z^n. Solving an integer linear program is NP-hard in general, but there are several assumptions for which it becomes fixed ...

EPFL2023

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

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 f ...

Nature Portfolio2023

Robust Collaborative Learning with Linear Gradient Overhead

Rachid Guerraoui, Nirupam Gupta, Rafaël Benjamin Pinot, Le Nguyen Hoang, Sadegh Farhadkhani, John Stephan

Collaborative learning algorithms, such as distributed SGD (or D-SGD), are prone to faulty machines that may deviate from their prescribed algorithm because of software or hardware bugs, poisoned data or malicious behaviors. While many solutions have been ...

PLMR2023

Defects in III-N LEDs: experimental identification and impact on electro-optical characteristics

Nicolas Grandjean, Jean-François Carlin, Camille Haller

III-N light-emitting-diodes (LEDs) are subject of intense investigations, thanks to their high efficiency and great reliability. The quality of the semiconductor material has a significant impact on the electro-optical performance of LEDs: for this reason, ...

SPIE-INT SOC OPTICAL ENGINEERING2022

Removing Algorithmic Discrimination (With Minimal Individual Error)

Rachid Guerraoui, El Mahdi El Mhamdi, Alexandre David Olivier Maurer, Le Nguyen Hoang

We address for the first time the problem of correcting group discriminations within a score function, while minimizing the individual error. Each group is described by a probability density function on the set of profiles. We first solve the problem analy ...

2022

A Theory of Value for Service Ecosystems

Blagovesta Hristova Kostova

In this thesis, we present a theory of value for the design and analysis of service ecosystems. The theory is based on general systems thinking. The concept of a system is used for relating knowledge from different disciplines (such as software engineering ...

EPFL2022