788 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR248 papers
- Sorbonne UniversitéFR144 papers
- Université Pierre-et-Marie-CurieFR57 papers
- Institut Universitaire de FranceFR39 papers
- Institut Camille JordanFR37 papers
- Université de LorraineFR34 papers
- Laboratoire de Physique et Chimie ThéoriquesFR24 papers
- Laboratoire Jacques-Louis LionsFR24 papers
- Laboratoire de Chimie et Physique QuantiquesFR19 papers
- Qubit PharmaceuticalsFR19 papers
- The University of Texas at AustinUS19 papers
- Université Paris CitéFR18 papers
22 papers · 1 filter
Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen
Xiaoyu Wang, Miriam Marqués, Sergio Gómez +3
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-str…
Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation
Rita Maji, Eleonora Luppi, Elena Degoli
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties o…
Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
Rita Maji, Elena Degoli, Monica Calatayud +2
The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost,…
Insight into the inclusion of heteroatom impurities in Silicon structures
Rita Maji, Eleonora Luppi, Elena Degoli +1
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on t…
Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles
Rita Maji, Julia Contreras-García, Eleonora Luppi +1
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, dep…
The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study
Rita Maji, Julia Contreras-García, Nathalie Capron +2
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination…
Ab initio study of oxygen segregation in silicon grain boundaries: the role of strain and vacancies
Rita Maji, Eleonora Luppi, Nathalie Capron +1
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain bou…
Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data
Francesca Peccati, Rubén Laplaza, Julia Contreras-García
Simulation techniques are providing with each passing day a deeper insight into the structure and properties of materials. Two main obstacles appear for the cooperation of simulati…
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
Claudia Filippi, Roland Assaraf, Saverio Moroni
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and…
Helium ordered trapping in arsenolite under compression: Synthesis of He2As4O6
Juan Angel Sans, Francisco Javier Manjón, Catalin Popescu +8
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measuremen…
Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudpotentials
F. R. Petruzielo, Julien Toulouse, C. J. Umrigar
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a mul…
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
Julien Toulouse, Iann C. Gerber, Georg Jansen +2
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of sh…
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
Julien Toulouse, Andreas Savin, Heinz-Jürgen Flad
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals ar…
Kohn-Sham calculations combined with an average pair-density functional theory
Paola Gori-Giorgi, Andreas Savin
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective…
Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose
Ronan Lefort, Patrice Bordat, Attilio Cesaro +1
This paper deals with the comparative use of the chemical shift surfaces to simulate experimental 13C CPMAS data on amorphous solid state disaccharides, paying particular attention…
Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. I. Methodological aspects
Ronan Lefort, Patrice Bordat, Attilio Cesaro +1
The aim of this article is to assess the ability of chemical shift surfaces to provide structural information on conformational distributions of disaccharides in glassy solid state…
Local-spin-density functional for multideterminant density functional theory
Simone Paziani, Saverio Moroni, Paola Gori-Giorgi +1
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron g…
Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
Paola Gori-Giorgi, Andreas Savin
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a…
Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction
Julien Toulouse
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part onl…
Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
Janos G. Angyan, Iann C. Gerber, Andreas Savin +1
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into accoun…
System-adapted correlation energy density functionals from effective pair interactions
Paola Gori-Giorgi, Andreas Savin
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional…
Simple model for the spherically- and system-averaged pair density: Results for two-electron atoms
Paola Gori-Giorgi, Andreas Savin
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electro…