Related papers: Electronic structure calculations with interpolati…
In this paper, we present an efficient and spectrally accurate numerical method to compute elementary/collective excitations in two-component Bose-Einstein condensates (BEC), around their mean-field ground state, by solving the associated…
We study the Dirichlet problem for the weighted Schr\"odinger operator \[-\Delta u +Vu = \lambda \rho u,\] where $\rho$ is a positive weighting function and $V$ is a potential. Such equations appear naturally in conformal geometry and in…
The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities,…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
In this work, we present an exact analysis of two-dimensional noncommutative hydrogen atom. In this study, it is used the Levi-Civita transformation to perform the solution of the noncommutative Schr\"odinger equation for Coulomb potential.…
The present paper deals with the use of the so-called broken symmetry method for the estimation of the Heisemberg exchange coupling constants. Tetra-nuclear model (square-H4) and chemical…
We provide a theoretical description for the coupling between the intersubband excitations of a bi-dimensional electron gas with the electromagnetic field. This description, based on the electrical dipole gauge, applies to an arbitrary…
For $\mathrm{H} \in C^2(\mathbb{R}^{N \times n})$ and $u : \Omega \subseteq \mathbb{R}^n \to \mathbb{R}^N$, consider the system \[ \label{1}\mathrm{A}\_\infty u\, :=\,\Big(\mathrm{H}\_P \otimes \mathrm{H}\_P + \mathrm{H}[\mathrm{H}\_P]^\bot…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
The present article is devoted to developing the Legendre wavelet operational matrix method (LWOMM) to find the numerical solution of two-dimensional hyperbolic telegraph equations (HTE) with appropriate initial time boundary space…
It is shown that the Coulomb correlation problem for a system of two electrons (two charged particles) in an external oscillator potential possesses a hidden $sl_2$-algebraic structure being one of recently-discovered quasi-exactly-solvable…
This paper presents a novel and efficient approach for the computation of energy eigenvalues in quantum semiconductor heterostructures. Accurate determination of the electronic states in these heterostructures is crucial for understanding…
The purely algebraic technique associated with the creation and annihilation operators to resolve the radial equation of Hydrogen-like atoms (HLA) for generating the bound energy spectrum and the corresponding wave functions is suitable for…
Material science methods aim at developing efficient computational schemes for describing complex many-body effects and how they are revealed in experimentally measurable properties. Bethe-Salpeter equation in the self-consistent…
We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $n\times n$ large sparse matrices. In electronic structure calculations, several properties of materials, such as…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Charge creation via quantum tunneling, i.e. dielectric breakdown, is one of the most fundamental and significant phenomena arising from strong light(field)-matter coupling. In this work, we conduct a systematic numerical analysis of quantum…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) method has been employed to calculate atomic electric dipole moments (EDM) of 225^Ra, 199^Hg, and 171^Yb. For the calculations of the matrix elements we extended the relativistic atomic…