One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

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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 ...

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

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 ...

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 ...

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 ...

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 ...

We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...

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 ...

Correct prediction of particle transport by surface waves is crucial in many practical applications such as search and rescue or salvage operations and pollution tracking and clean-up efforts. Recent results by Deike et al. (J. Fluid Mech., vol. 829, 2017, ...

We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...

In this thesis, we unveil a third design path to manipulate elastic waves within architected media, distinct from the traditional phononic crystal and locally-resonant metamaterial concepts. The core innovation lies in the concept of nonlocal resonances, d ...

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 ...

Black phosphorus (BP) stands out among two-dimensional(2D) semiconductorsbecause of its high mobility and thickness dependent direct band gap.However, the quasiparticle band structure of ultrathin BP has remainedinaccessible to experiment thus far. Here we ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

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 ...

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 ...

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

A Phase-contrast imaging (PCI) diagnostic provides measurements of line-integrated electron density fluctuations. Localisation along the laser beam path can be achieved with a spatial filter that selects the wave-vector directions of the fluctuations contr ...

There is a never-ending push for electronic systems to provide faster operation speeds, higher energy efficiencies, and higher power capabilities at smaller scales. These requirements are apparent in different areas of electronics, from radiofrequency (RF) ...

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Chattez avec Graph Search

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

Automated all-functionals infrared and Raman spectra

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

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

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

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

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

Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators

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

Stochastic particle transport by deep-water irregular breaking waves

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

Nonlocally-resonant metamaterials

Self-Interaction and Polarons in Density Functional Theory

Electronic Structure of Few-Layer Black Phosphorus from & mu;-ARPES

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon

A synthetic phase-contrast imaging diagnostic with spatial filtering for gyrokinetic simulations

New ultrahigh-speed device concepts: from THz nanoplasma devices to glass-like electronics for neuromorphic computation