Publication

Many-Body Self-Interaction and Polarons

Publications associées (32)

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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 ...

Nature Portfolio2024

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

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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 ...

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Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

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We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...

National Academy of Sciences2024

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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 ...

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Self-Interaction and Polarons in Density Functional Theory

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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 ...

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Many-body screening effects in liquid water

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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 ...

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

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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 ...

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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 ...

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

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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) ...

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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 - ...

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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 ...

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Amer Chemical Soc2023

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

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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 ...

2022

Roadmap on Machine learning in electronic structure

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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 ...

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Ultrafast Transverse Modulation of Free Electrons by Interaction with Shaped Optical Fields

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Spatiotemporal electron-beam shaping is a bold frontier of electron microscopy. Over the past decade, shaping methods evolved from static phase plates to low-speed electrostatic and magnetostatic displays. Recently, a swift change of paradigm utilizing lig ...

AMER CHEMICAL SOC2022