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Reconfigurable electromagnetic structures (REMSs), such as reconfigurable reflectarrays (RRAs) or reconfigurable intelligent surfaces (RISs), hold significant potential to improve the spectral efficiency of wireless communication systems…
LoRa networks are pivotally enabling Long Range connectivity to low-cost and power-constrained user equipments (UEs) in a wide area, whereas a critical issue is to effectively allocate wireless resources to support potentially massive UEs…
We introduce a closed-form expansion for the transition density of elliptic and hypo-elliptic multivariate Stochastic Differential Equations (SDEs), over a period $\Delta\in (0,1)$, in terms of powers of $\Delta^{j/2}$, $j\ge 0$. Our…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
The scaling of advanced packaging technologies provides abundant interconnection resources for 2.5D/3D heterogeneous integration (HI), thereby enabling the construction of larger-scale VLSI systems with higher energy efficiency in data…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Surface wave dispersion curve inversion plays a critical role in both shallow resource exploration and deep geological studies, yet it remains hindered by sensitivity to initial models and low computational efficiency. Recently, data-driven…
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…
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…
Motivation: Smart grids design requires energy distribution operations to be adaptable to abnormality. This requirement entails distribution system operators (DSOs) to optimize restoration to normal operational states dynamically. However,…
Information processing devices operating in the quantum mechanical regime strongly rely on the quantum coherence of charge carriers. Studies of electronic dephasing in conventional metallic and semiconductor systems have not only paved the…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Spatially resolved Electron Energy-Loss Spectroscopy (EELS) conducted in a Scanning Transmission Electron Microscope (STEM) enables the acquisition of hyperspectral images (HSIs). Spectral unmixing (SU) is the process of decomposing each…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…