Divagations about the periodic table: Boolean hypercube and quantum similarity connections

In this study, several simple aspects associated with the periodic table (PT) of the elements are commented. First, the connection of the PT with the structure of a seven-dimensional Boolean hypercube leads afterward to discuss the nature of those PT elements bearing prime atomic numbers. Second, the use of quantum similarity (QS) to obtain an alternative insight on the PT element relations will be also developed. The foundation of the second part starts admitting that any element of the PT can be attached to a schematic electronic density function, constructed with a single Gaussian function: a Gaussian atomic density function, allowing to consider the PT elements as a set of quantum objects, and permits a straightforward construction of a QS matrix. Such QS scheme can be applied to the whole PT or to any subset of it. Manipulation of the QS matrices attached to any quantum object set allows the evaluation of statistical-like values, acting as coordinates to numerically or graphically represent the chosen PT atomic element sets. © 2019 Wiley Periodicals, Inc.     

On the Relative Gain Array (RGA) with singular and rectangular matrices

This paper identifies a significant deficiency in the literature on the application of the Relative Gain Array (RGA) formalism in the case of singular matrices. Specifically, it is shown that the conventional use of the Moore–Penrose pseudoinverse is inappropriate because it fails to preserve critical properties that can be assumed in the nonsingular case. It is then shown that such properties can be rigorously preserved using an alternative generalized matrix inverse.     

Self‐focusing of a cosh‐Gaussian laser beam in magnetized plasma under relativistic‐ponderomotive regime

The combined effect of relativistic and ponderomotive nonlinearities on the self‐focusing of an intense cosh‐Gaussian laser beam (CGLB) in magnetized plasma have been investigated. Higher‐order paraxial‐ray approximation has been used to set up the self‐focusing equations, where higher‐order terms in the expansion of the dielectric function and the eikonal are taken into account. The effects of various lasers and plasma parameters viz. laser intensity (a₀), decentred parameter (b), and magnetic field (ω_c) on the self‐focusing of CGLB have been explored. The results are compared with the Gaussian profile of laser beams and relativistic nonlinearity. Self‐focusing can be enhanced by optimizing and selecting the appropriate laser‐plasma parameters. It is observed that the focusing of CGLB is fast in a nonparaxial region in comparison with that of a Gaussian laser beam and in a paraxial region in magnetized plasma. In addition, strong self‐focusing of CGLB is observed at higher values of a₀, b, and ω_c. Numerical results show that CGLB can produce ultrahigh laser irradiance over distances much greater than the Rayleigh length, which can be used for various applications.     

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

A full implementation of the analytical stress tensor for periodic systems is reported in the TURBOMOLE program package within the framework of Kohn–Sham density functional theory using Gaussian-type orbitals as basis functions. It is the extension of the implementation of analytical energy gradients (Lazarski et al., Journal of Computational Chemistry 2016, 37, 2518–2526) to the stress tensor for the purpose of optimization of lattice vectors. Its key component is the efficient calculation of the Coulomb contribution by combining density fitting approximation and continuous fast multipole method. For the exchange-correlation (XC) part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097–3104) is extended to XC weight derivatives and stress tensor. The computational efficiency and favorable scaling behavior of the stress tensor implementation are demonstrated for various model systems. The overall computational effort for energy gradient and stress tensor for the largest systems investigated is shown to be at most two and a half times the computational effort for the Kohn–Sham matrix formation. © 2019 Wiley Periodicals, Inc.     

Impurity-related optical response in a 2D and 3D quantum dot with Gaussian confinement under intense laser field

ABSTRACT

Using the two-dimensional (2D) diagonalisation method, the impurity-related electronic states and optical response in a 2D quantum dot with Gaussian confinement potential under nonresonant intense laser field are investigated. The effects of a hydrogenic impurity on the energy spectrum and binding energy of the electron and also intersubband optical absorption are calculated. The obtained numerical results show that the degeneracies of the excited electron states are broken and the absorption spectrum exhibits a redshift with the values of the laser field. The findings indicate a new degree of freedom to tune the performance of novel optoelectronic devices, based on the quantum dots and to control their specific properties by means of intense laser field and hydrogenic donor impurity. Using the same Gaussian confinement model, the electronic properties of a confined electron in the region of a spherical quantum dot are studied under the combined effects of on-centre donor impurity and a linearly polarised intense laser radiation. The three-dimensional problem is used to theoretically model, with very good agreement, some experimental findings reported in the literature related to the photoluminescence peak energy transition.