Many-Body Self-Interaction and Polarons

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Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

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 ...

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 ...

Control of nanomaterial dimensions with atomic precision through synthetic methods is essential to understanding and engineering of nanomaterials. For single-layer inorganic materials, size and shape controls have been achieved by self-assembly and surface ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

In the standard framework of self-consistent many-body perturbation theory, the skeleton series for the self-energy is truncated at a finite order N and plugged into the Dyson equation, which is then solved for the propagator G(N). We consider two examples ...

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 ...

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

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 ...

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 ...

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

The tokamak `a configuration variable (TCV) is a small-sized tokamak, where finite size effects (often called 'rho-star' or 'global' effects) could significantly impact the heat and particle fluxes, leading to discrepancies between gyrokinetic flux-tube re ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

Complex oxide heterointerfaces contain a rich playground of novel physical properties and functionalities, which give rise to emerging technologies. Among designing and controlling the functional properties of complex oxide film heterostructures, verticall ...

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 ...

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 ...

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...

Many-Body Self-Interaction and Polarons

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Exciton migration in two-dimensional materials

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

Automated all-functionals infrared and Raman spectra

Controlled Formation of Nanoribbons and Their Heterostructures via Assembly of Mass-Selected Inorganic Ions

Orbital-Resolved DFT plus U for Molecules and Solids

Physical and unphysical regimes of self-consistent many-body perturbation theory

Self-Interaction and Polarons in Density Functional Theory

Many-body screening effects in liquid water

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

2023 Roadmap on molecular modelling of electrochemical energy materials

A recipe for cracking the quantum scaling limit with machine learned electron densities

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Global 'zero particle flux-driven' gyrokinetic analysis of the density profile for a TCV plasma

Murunskite - a new class of functional material

Controlled Electronic and Magnetic Landscape in Self-Assembled Complex Oxide Heterostructures

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

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

Roadmap on Machine learning in electronic structure

Addressing shape and extent of Weyl cones in TaAs by Landau level spectroscopy