Publications associées à Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Publications associées (29)

Functional-Basis Analysis of Non-Stationary Signals in Modern Power Grids: Theory and Implementation in Embedded Systems

Situational awareness strategies are essential for the reliable and secure operation of the electric power grid which represents critical infrastructure in modern society. With the rise of converter-interfaced renewable generation and the consequent shift ...

EPFL2024

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Playing Brains: The Ethical Challenges Posed by Silicon Sentience and Hybrid Intelligence in DishBrain

Georg Michael Joachim Starke

The convergence of human and artificial intelligence is currently receiving considerable scholarly attention. Much debate about the resulting Hybrid Minds focuses on the integration of artificial intelligence into the human brain through intelligent brain- ...

2023

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

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

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Exploring Synthetic Strategies for Nanocrystal/Reticular Framework Hybrids and Their Potential as CO2 Reduction Electrocatalysts

Yannick Thomas Guntern

The electrochemical CO2 reduction reaction (CO2RR) into valuable chemicals has the potential to realize a carbon-neutral energy cycle. Developing catalysts that can achieve high selectivity towards one of the possible reduction products is one of the bigge ...

EPFL2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Growing maize landraces in industrialized countries: from the search for seeds to the emergence of new practices and values

Marianna Fenzi

In industrialized countries, maize cultivation is mainly associated with the use of hybrid varieties and input-intensive monocultures. Despite the homogeneity of European maize landscapes, alternative models of maize production based on landraces exist. Un ...

2022

A hybrid Body-Machine Interface integrating signals from muscles and motions

Camilla Pierella

Objective.Body-Machine Interfaces (BoMIs) establish a way to operate a variety of devices, allowing their users to extend the limits of their motor abilities by exploiting the redundancy of muscles and motions that remain available after spinal cord injury ...

IOP PUBLISHING LTD2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

2019

Defect levels through hybrid density functionals: Insights and applications

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

Hybrid density functional calculations applied to defect charge transition levels are explored in the attempt to overcome the band-gap problem of semilocal density functionals. Charge transition levels of a large set of point defects calculated with semilo ...

2011

Charge Trapping in Substoichiometric Germanium Oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Electron and hole trapping in substoichiometric germanium oxides are investigated through the use of hybrid density functionals. We consider disordered model structures generated by Monte-Carlo bond switching and by ab initio molecular dynamics (MD). The M ...

2011

Sup-norms of Eigenfunctions on Arithmetic Ellipsoids

Philippe Michel

Let B be a positive quaternion algebra, and let O subset of B be an Eichler order. There is associated, in a natural way, a variety X = X(O) the connected components of which are indexed by the ideal classes of O and are isomorphic to spheres. This variety ...

Oxford University Press2011

A collagen-poly(lactic acid-co-epsilon-caprolactone) hybrid scaffold for bladder tissue regeneration

Jeffrey Alan Hubbell, Florian Maria Wurm, Peter Frey

Scaffold materials should favor cell attachment and proliferation, and provide designable 3D structures with appropriate mechanical strength. Collagen matrices have proven to be beneficial scaffolds for tissue regeneration. However, apart from small intest ...

2011

Two-dimensional metal-organic networks as templates for the self-assembly of atom and cluster arrays

Giulia Elisabetta Pacchioni

This thesis presents a study of the use of two-dimensional metal-organic systems as templates for the organization of metal atoms and clusters on surfaces. We start with a systematic characterization of the metal-organic porous networks formed on Cu(111) b ...

EPFL2016

First-principles determination of defect energy levels through hybrid density functionals and GW

Alfredo Pasquarello, Wei Chen

In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional t ...

Institute of Physics2015

Three steps toward modeling Swiss post-2012 climate policies

André Sceia

This thesis presents three steps toward a more precise modeling of climate policies using hybrid models. Specific hybrid models have been devised and used to analyze different post-Kyoto Swiss climate policies. Chapter 1 presents a rather simple hybrid mod ...

EPFL2010