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A promising type of Reconfigurable Intelligent Surface (RIS) employs tunable control of its varactors using biasing transmission lines below the RIS reflecting elements. Biasing standing waves (BSWs) are excited by a time-periodic signal…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
This paper studies numerical integration over the unit sphere $ \mathbb{S}^2 \subset \mathbb{R}^{3} $ by using spherical $t$-design, which is an equal positive weights quadrature rule with polynomial precision $t$. We investigate two kinds…
In the present manuscript, we consider the problem of dispersive wave simulation on a rotating globally spherical geometry. In this Part IV, we focus on numerical aspects while the model derivation was described in Part III. The algorithm…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
Integrated optically-inspired wave-based processing is envisioned to outperform digital architectures in specific tasks, such as image processing and speech recognition. In this view, spin-waves represent a promising route due to their…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
Non-terrestrial networks (NTNs) are anticipated to be indispensable in extending coverage and enabling global communication access in next-generation wireless networks. With the extensive deployment of non-terrestrial platforms, evaluating…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
Cartesian-grid methods with Adaptive Mesh Refinement (AMR) are ideally suited for simulating the breaking of waves, the formation of spray, and the entrainment of air around ships. As a result of the cartesian-grid formulation, minimal…
This paper focuses on optimal beamforming to maximize the mean signal-to-noise ratio (SNR) for a reconfigurable intelligent surface (RIS)-aided MISO downlink system under correlated Rician fading. The beamforming problem becomes non-convex…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…