Related papers: A spiking-domain implementation of electronic stru…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
Leveraging topological properties in the response of electromagnetic systems can greatly enhance their potential. Although the investigation of singularity-based electromagnetics and non-Hermitian electronics has considerably increased in…
We develop a formalism for the calculation of the frequency band structure of a phononic crystal consisting of non-overlapping elastic spheres, characterized by Lam\'e coefficients which may be complex and frequency dependent, arranged…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Elastic electron scattering is one of the primary means of investigating materials on the atomic scale. It is usually described by modeling the sample as a fixed, static, perturbative potential, thereby completely neglecting the quantum…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory. Whereas BO theory stipulates that we…
We present a model of non-ionizing scattering of electrons on atomic ensemble in matter, applicable in a wide electron energy range from ~eV up to relativistic ones. The approach based on the dynamic-structure factor formalism considers…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope (STEM) has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic…
We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…