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The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any Gaussian-basis quantum chemistry code in terms of…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
A pinching antenna system (PASS) assisted cognitive radio (CR) system is proposed. A secondary system sum rate maximization problem is formulated by jointly considering the base station (BS) power budget, the pinching antenna (PA)…
A novel continuous-aperture-array (CAPA)-aided integrated sensing and communication (ISAC) framework is proposed. Specifically, an optimal continuous ISAC waveform is designed to form a directive beampattern for multi-target sensing while…
We present a simple closed expression for determining the condition for Coherent Perfect Absorption derived through electromagnetic wave treatment and interface boundary conditions. Apart from providing physical insight this expression can…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
Consider a system governed by the time-dependent Schr\"odinger equation in its ground state. When subjected to weak (size $\epsilon$) parametric forcing by an "ionizing field" (time-varying), the state decays with advancing time due to…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
We investigate Perfect Absorption (PA) of radiation, in which incoming energy is entirely dissipated, in a system consisting of molecular spin centers coherently coupled to a planar microwave resonator operated at milliKelvin temperature…
Acoustic metamaterials and phononic crystals represent a promising platform for the development of noise-insulating systems characterized by a low weight and small thickness. Nevertheless, the operational spectral range of these structures…
Achieving ultimate bounds in estimation processes is the main objective of quantum metrology. In this context, several problems require measurement of multiple parameters by employing only a limited amount of resources. To this end,…
The geometry of various plasmonic nanoantennae was numerically optimized to maximize their sensitivity to the carrier envelope phase (CEP) of the exciting ultra-short laser pulses. To verify the CEP sensitivity, the near-field response of…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
To use the spectrum efficiently, cognitive radios leverage knowledge of the channel state information (CSI) to optimize the performance of the secondary users (SUs) while limiting the interference to the primary users (PUs). The algorithms…
We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…
This paper presents a rigorous optimization technique for wireless power transfer (WPT) systems enhanced by passive elements, ranging from simple reflectors and intermedi- ate relays all the way to general electromagnetic guiding and…
We propose a new approach to extract the wave functions of resonances by the bound state approximation which gives the mixed states of the resonance components and the continuum ones. In our approach, on the basis of the method of analytic…