Related papers: Spectroscopic study of some diatomic molecules via…
Structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated from the projector augmented wave (PAW) density functional…
Accurate solution of the Schr\"odinger equation with Deng-Fan potential is presented by means of Nikiforov-Uvarov method. A modified Pekeris-type approximation is proposed for the centrifugal term, from a linear combination of the $r \to 0$…
An analysis of the Dicke model, N two-level atoms interacting with a single radiation mode, is done using the Holstein-Primakoff transformation. The main aim of the paper is to show that, changing the quantization axis with respect to the…
The stationary 1D Schr\"odinger equation with a polynomial potential $V(q)$ of degree N is reduced to a system of exact quantization conditions of Bohr-Sommerfeld form. They arise from bilinear (Wronskian) functional relations pairing…
We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which…
We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
We develop a spectrally accurate numerical method to compute solutions of a model partial differential equation used in plasma physics to describe diffusion in velocity space due to Fokker-Planck collisions. The solution is represented as a…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Spectroscopic measurements of single-particle spectral functions provide crucial insight into strongly correlated quantum matter by resolving the energy and spatial structure of elementary excitations. Here we introduce a spectroscopic…
The broadening of lines by Stark effect is widely used for inferring electron density and temperature in plasmas. Stark-effect calculations often rely on atomic data (transition rates, energy levels,...) not always exhaustive and/or valid…
This simple text considers an application of Bohr-Sommerfeld quantization rule. It might be of interest for the students of physics.
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…
Here we present exact, stationary, parametric solutions to the Schr\"odinger--Poisson system. We confront two images: on one hand, we draw on the homotopy analysis method which leads us to a nonlinear integral scheme. Indeed, this approach…
Determining the state of a system and measuring properties of its evolution are two of the most important tasks a physicist faces. For the first purpose one can use tomography, a method that after subjecting the system to a number of…
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…
Based on the mean-field approximation and the phase space analysis, we study the dynamics of an atom-molecule conversion system subject to particle loss. Starting from the many-body dynamics described by a master equation, an effective…
We present a mathematically rigorous quantum-mechanical treatment of a two-dimensional nonrelativistic quantum dual theories (with oscillator and Coulomb like potentials) on a plane and compare their spectra and the sets of eigenfunctions.…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the…