Concept

Effective nuclear charge

Publications associées (33)

Effect of a temperature gradient on the screening properties of ionic fluids

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

AMER PHYSICAL SOC2023

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

Unconventional Flat Chern Bands and 2e Charges in Skyrmionic Moire Superlattices

Oleg Yazyev, Yifei Guan

The interplay of topological characteristics in real space and reciprocal space can lead to the emergence of unconventional topological phases. In this Letter, we implement a novel mechanism for generating higher-Chern flat bands on the basis of twisted bi ...

AMER CHEMICAL SOC2023

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

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

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

A new set of analytical formulae for the computation of the bootstrap current and the neoclassical conductivity in tokamaks

Olivier Sauter

A new set of analytical formulae for calculating the bootstrap current and the neoclassical conductivity in tokamak experiments is presented. Previous works comparing the widely used Sauter model with results of recently developed numerical neoclassical so ...

AMER INST PHYSICS2021

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

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

2019

Temperature Dependence of the Vacancy Formation Energy in Solid He-4

Riccardo Rota

We studied the thermal effects on the behavior of incommensurate solid He-4 at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the vacancies delocalize and ...

2018

Physics and applications of charged domain walls

Alexander Tagantsev, Tomas Sluka, Petr Yudin, Petr Bednyakov

The charged domain wall is an ultrathin (typically nanosized) interface between two domains; it carries bound charge owing to a change of normal component of spontaneous polarization on crossing the wall. In contrast to hetero-interfaces between different ...

2018

The fate of charge carriers in solar materials investigated by time resolved X-ray and optical spectroscopy

Fabio Giacomo Santomauro

This thesis investigates the photoinduced charge carrier dynamics of TiO2 nanoparticles and CsPbX3 (X = Cl, Br) nanocrystals, by means of ultrafast x-ray absorption spectroscopy (XAS) and transient absorption spectroscopy (TAS). TiO2 is among the most prom ...

EPFL2017

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