Related papers: Localized basis sets for unbound electrons in nano…
In recent experiments on nanoscale Al particles, whose electron number was fixed by charging effects, a ``negative gap'' was observed in particles with an odd number of electrons. This observation has called into question the use of a grand…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
We investigate theoretically polygonal quantum rings and focus mostly on the triangular geometry where the corner effects are maximal. Such rings can be seen as short core-shell nanowires, a generation of semiconductor heterostructures with…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We introduce the concept of essential numerical range $W_{\!e}(T)$ for unbounded Hilbert space operators $T$ and study its fundamental properties including possible equivalent characterizations and perturbation results. Many of the…
We consider periodic arrangements of metal nanostructures and study the effect of periodicity on the localised surface plasmon resonance of the structures within an electrostatic eigenmode approximation. We show that within this limit, the…
One of the frontiers in electron scattering is to couple ultrafast temporal resolution with highly localized probes to investigate the role of microstructure on material properties. Here, taking advantage of the unprecedented average…
Nanoplasmonics exploits the coupling between light and collective electron density oscillations (plasmons) to bypass the stringent limits imposed by diffraction. This coupling enables confinement of light to sub-wavelength volumes and is…
Free electron beams such as those employed in electron microscopes have evolved into powerful tools to investigate photonic nanostructures with an unrivaled combination of spatial and spectral precision through the analysis of electron…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
Since the early works[1-4] on the so-called nondiffracting waves (called also Localized Waves), a great deal of results has been published on this important subject, from both the theoretical and the experimental point of view. Initially,…
The rise of foundation models -- large, pretrained machine learning models that can be finetuned to a variety of tasks -- has revolutionized the fields of natural language processing and computer vision. In high-energy physics, the question…
This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…
Does the size of atoms present a lower limit to the size of electronic structures that can be fabricated in solids? This limit can be overcome by using devices that exploit quantum mechanical scattering of electron waves at atoms arranged…
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set…
Spatially nonhomogeneously spin polarized nuclei are proposed as a new mechanism to monitor electron states in a nanostructure, or as a means to createn and, if necessary, reshape such nanostructures in the course of the experiment. We…
The existence of a system of short-live discrete volume-localized electron quantum levels in positively charged fullerenes is theoretically and numerically demonstrated using the example of fullerenes C60 and C20. Unlike well-studied…
In this paper, we apply the effective potentials in the localization landscape theory (Filoche et al., 2012, Arnold et al., 2016) to study the spectral properties of the incommensurate systems. We uniquely develop a plane wave method for…
In this paper we provide a mathematical framework for localized plasmon resonance of nanoparticles. Using layer potential techniques associated with the full Maxwell equations, we derive small-volume expansions for the electromagnetic…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…