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

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This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Matrix elements of Wilson-line dressed operators play a central role in the factorization of soft and collinear modes in gauge theories. When expressed using spinor helicity variables, these so-called form factors admit a classification starting from a Max ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

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 ...

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 ...

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 ...

The standard way to do computations in Quantum Field Theory (QFT) often results in the requirement of dramatic cancellations between contributions induced by a "heavy" sector into the physical observables of the "light" (or low energy) sector - the phenome ...

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- ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

Dielectric elastomer transducers are elastic capacitors that respond to mechanical or electrical stress. They can be used in applications such as millimeter-sized soft robots and harvesters of the energy contained in ocean waves. The dielectric component o ...

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

Dielectric elastomer actuators (DEA) are elastic capacitors composed of a pair of compliant electrodes and a soft dielectric elastomer film sandwiched in between. This kind of stretchable capacitors can be actuated when charged, can generate electricity fr ...

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

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

Chattez avec Graph Search

Topological photonic transport in disordered scattering networks

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Automated all-functionals infrared and Raman spectra

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Recursion for Wilson-line form factors

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Polarons free from many-body self-interaction in density functional theory

Machine-learning the electronic density of states: electronic properties without quantum mechanics

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Koopmans Spectral Functionals in Periodic Boundary Conditions

QFT without infinities and hierarchy problem

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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Spectral properties of extended systems from Koopmans-compliant functionals

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Self-Interaction and Polarons in Density Functional Theory

Synthesis of polysiloxane elastomers modified with sulfonyl side groups and their electromechanical response

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Bottlebrush Dielectric Elastomers with Improved Properties for Actuation

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction