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Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Publications associées (32)

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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

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Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Aleksei Tal, Haiyuan Wang, Patrick Gono, Thomas Bischoff

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

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Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

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AMER PHYSICAL SOC2020

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

Hexagonal boron nitride () is the isoelectronic but insulating counterpart of graphene. Like graphene it can easily be grown as high-quality nanotubes or as single layers on metal surfaces. Both materials can be exfoliated or transferred after single-layer ...

2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

The growing research on two-dimensional materials reveals their exceptional physical properties and enormous potential for future applications and investigation of advanced physics phenomena. They represent the ultimate limit in terms of active channel thi ...

EPFL2018

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019