Related papers: Performance of Tao-Mo semilocal density functional…
We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2. In contrast to local approximations in density functional theory, the explicit…
Spatiotemporal metasurfaces, characterized by dynamic variations in both space and time, enable functionalities unattainable with passive metasurfaces. In this study, we propose a novel concept of parametric metasurfaces capable of…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
The propagation of the transverse electric (TE) and transverse magnetic (TM) waves in an effectively two-dimensional (2D) isotropic medium is described by Bergmann's equation of acoustics. We develop a dynamical formulation of the…
We investigate TE-wave propagation in a hollow waveguide with a graded dielectric layer, described using a hyperbolic tangent function. General formulae for the electric field components of the TE-waves, applicable to hollow waveguides with…
Future wireless communications will rely on multiple-input multiple-output (MIMO) beamforming operating at millimeter wave (mmWave) frequency bands to deliver high data rates. To support flexible spatial processing and meet the demands of…
Using the transfer matrix method we examine the parametric behavior of the transmittance of TE and TM electromagnetic plane waves propagating in frequency range which are far from the absorption bands of a periodic multilayered system. We…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical…
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…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We address the problem of tensor decomposition in application to direction-of-arrival (DOA) estimation for transmit beamspace (TB) multiple-input multiple-output (MIMO) radar. A general 4-order tensor model that enables computationally…
The polarization-sensitive propagation in the anisotropic metamaterial (AMM) with double-sheeted hyperboloid dispersion relation is investigated from a purely wave propagation point of view. We show that TE and TM polarized waves present…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
In the latest version of the QMC model, QMC$\pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
We develop a new projected wave function approach which is based on projection operators in the form of matrix-product operators (MPOs). Our approach allows to variationally improve the short range entanglement of a given trial wave…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…