Related papers: Spectroscopic study of some diatomic molecules via…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We investigate the multi-particle states of the (1+1)-dimensional Ising model using a spectroscopy scheme based on the tensor renormalization group method. We start by computing the finite-volume energy spectrum of the model from the…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
A spectral method is developed for the direct solution of linear ordinary differential equations with variable coefficients. The method leads to matrices which are almost banded, and a numerical solver is presented that takes O(m^2n)…
The influence of continuous measurements of energy with a finite accuracy is studied in various quantum systems through a restriction of the Feynman path-integrals around the measurement result. The method, which is equivalent to consider…
Energy levels of neutral atoms have been re-examined by applying an alternative perturbative scheme in solving the Schrodinger equation for the Yukawa potential model with a modified screening parameter. The predicted shell binding energies…
The progress in high-precision spectroscopy requires one to verify the accuracy of theoretical models such as the master equation describing spontaneous emission of atoms. For this purpose, we apply the coarse-graining method to derive a…
We present a refinement of the Spectral Method by incorporating an optimization method into it and generalize it to two space dimensions. We then apply this Refined Spectral Method as an extremely accurate technique for finding the bound…
The spectroscopic quality of covariant density functional theory has been accessed by analyzing the accuracy and theoretical uncertainties in the description of spectroscopic observables. Such analysis is first presented for the energies of…
In this study, we employ exact quantization rule (EQR) to derive the analytical approximate l-wave solutions of the Schrodinger equation with the general molecular oscillator (GMO). The energy eigenvalues equation and the corresponding wave…
We substantiate the need for account of the proper electromagnetic field of the electron in the canonical problem of hydrogen in relativistic quantum mechanics. From mathematical viewpoint, the goal is equivalent to determination of the…
Circular dichroism spectroscopy is an essential technique for understanding molecular structure and magnetic materials, but spatial resolution is limited by the wavelength of light, and sensitivity sufficient for single-molecule…
Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars…
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schr\"{o}dinger equation for the motion of the nuclei not only for the simple case of uncoupled,…
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric…
Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds, decades of research have been dedicated to this problem,…
With the aim of describing bound and continuum states for diatomic molecules, we develop and implement a spectral method that makes use of Generalized Sturmian Functions (GSF) in prolate spheroidal coordinates. In order to master all…
Resonant solutions of the quantum Schr\"odinger equation occur at complex energies where the S-matrix becomes singular. Knowledge of such resonances is important in the study of the underlying physical system. Often the Schr\"odinger…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
We investigate optimal control strategies for state to state transitions in a model of a quantum dot molecule containing two active strongly interacting electrons. The Schrodinger equation is solved nonperturbatively in conjunction with…