Ab initio methods for the computation of physical properties and performance parameters of electrochemical energy storage devices
I Perez - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
With the rapid development of electric vehicles and mobile technologies, there is a high
demand for electrochemical energy storage devices and electrochemical energy conversion …
demand for electrochemical energy storage devices and electrochemical energy conversion …
[HTML][HTML] Compatibility of DFT+ U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals
We report the extension of the density-functional theory plus Hubbard U (DFT+ U) method to
the case of non-collinear magnetism and spin-orbit coupling in a framework of numerical …
the case of non-collinear magnetism and spin-orbit coupling in a framework of numerical …
First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes
We present ab initio calculations of electronic structure and Coulomb interaction parameters
for lanthanides, from Ce to Lu. We use a self-consistent scheme based on the density …
for lanthanides, from Ce to Lu. We use a self-consistent scheme based on the density …
First-principles calculation of the Coulomb interaction parameters and for actinide dioxides
We present ab initio calculations of effective interaction parameters U and J for dioxides of
actinides from uranium to curium. We first use a self-consistent scheme using DFT+ U and …
actinides from uranium to curium. We first use a self-consistent scheme using DFT+ U and …
Electronic interaction on oxygen orbitals in oxides: Role of correlated orbitals on the example of and
R Outerovitch, B Amadon - Physical Review B, 2023 - APS
We carry out a detailed study of the role of electronic interaction on p oxygen orbitals in a
Mott insulator oxide (UO 2) and a charge transfer oxide (TiO 2). First, we calculate values of …
Mott insulator oxide (UO 2) and a charge transfer oxide (TiO 2). First, we calculate values of …
Erratum: First-principles DFT+ DMFT calculations of structural properties of actinides: Role of Hund's exchange, spin-orbit coupling, and crystal structure [Phys. Rev. B …
B Amadon - Physical Review B, 2018 - APS
The calculations reported in the original paper contain an error: The effective Hund's
coupling J used in the combination of density functional theory and dynamical mean field …
coupling J used in the combination of density functional theory and dynamical mean field …
Études des interactions électroniques effectives dans les solides fortement corrélés
R Outerovitch - 2022 - theses.hal.science
La résolution du problème à N-corps quantique est un problème dont la taille augmente
factoriellement avec le nombre d'élements. Afin de traiter les solides, la DFT utilise des …
factoriellement avec le nombre d'élements. Afin de traiter les solides, la DFT utilise des …