Publications associées à Effective nuclear charge

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

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

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

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

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Negar Ashari Astani

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

Royal Society of Chemistry2016

Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

Nicola Colonna, Ngoc Linh Nguyen

Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...

Amer Physical Soc2014

Experimental and Numerical Assessment of the Aeroelastic Stability of Blade Pair Packages

Peter Ott, Achim Zanker

The stabilizing effect of grouping rotor blades in pairs has been assessed both, numerically and experimentally. The bending and torsion modes of a low aspect ratio high speed turbine cascade tested in the non-rotating test facility at EPFL (Ecole Polytech ...

ASME2014

Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...

Royal Society of Chemistry2012

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

Jean-Claude Bünzli

A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...

2008

The Casimir force in the semi-classical regime : a microscopic theory

The present thesis is devoted to a detailed study of the Casimir force exerting between two parallel metallic plates whose conducting behaviour is described on the microscopic level. In the semi-classical regime, which corresponds to large separations and ...

EPFL2006

Variational optimization of effective atom centered potentials for molecular properties

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

2005

In situ photoelectron spectroscopy of titanium-containing amorphous hydrogenated carbon films

Andreas Schueler

Titanium-containing amorphous hydrogenated carbon films (a-C:H/Ti) have been deposited by a medium-frequency-driven physical vapor deposition plasma-enhanced chemical-vapor deposition process at 40 kHz. Core-level photoelectron spectroscopy and valence-ban ...

American Physical Society1999