Related papers: Duo: a general program for calculating spectra of …
This paper proposes a methodology to calculate both the first and second derivatives of a vector function of one variable in a single computation step. The method is based on the nested application of the dual number approach for first…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
We study different forms of linear and non-linear field equations, so-called `phase-field' equations, in relation to the de~Broglie-Bohm double solution program. This defines a framework in which elementary particles are described by…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
The cubic spline interpolation method, the Runge--Kutta method, and the Newton-Raphson method are extended to dual versions (developed in the context of dual numbers). This extension allows the calculation of the derivatives of complicated…
While calculations and measurements of single-particle spectral properties often offer the most direct route to study correlated electron systems, the underlying physics may remain quite elusive, if information at higher particle levels is…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
The shifted Tietz-Wei (sTW) oscillator is as good as traditional Morse potential in simulating the atomic interaction in diatomic molecules. By using the Pekeris-type approximation to deal with the centrifugal term, we obtain the…
We investigate the dynamics of a rotating Morse wave packet, appropriate for a ro-vibrating diatomic molecule. The coupling between vibrational and rotational degrees of freedom is explicated in real position space as well as in phase space…
For arbitrary values n and l quantum numbers, we present the solutions of the 3-dimensional Schrodinger wave equation with the pseudoharmonic potential via SU(1,1) Spectrum Generating Algebra (SGA) approach. The explicit bound state…
The model of a nuclear molecule that composed of two heavy nuclei is proposed. To this aim the Hamiltonian of a dinuclear system is derived and diagonalized in the basis of bipolar spherical functions. Analytical expressions, describing…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
Perturbation theory is used systematically to investigate the symmetries of the Dirac Hamiltonian and their breaking in atomic nuclei. Using the perturbation corrections to the single-particle energies and wave functions, the link between…
To perform uncertainty, sensitivity or optimization analysis on scalar variables calculated by a cpu time expensive computer code, a widely accepted methodology consists in first identifying the most influential uncertain inputs (by…
It is suggested that a large deep underocean neutrino detector, given the presence of significant numbers of neutrinos in the PeV range as predicted by various models of Active Galactic Nuclei, can make unique measurements of the properties…
We investigate the nucleon-nucleon interaction by using the meson exchange model and the two body Dirac equations of constraint dynamics. This approach to the two body problem has been successfully tested for QED and QCD relativistic bound…
Doppler cooling is a widely used technique to laser cool atoms and nanoparticles exploiting the Doppler shift involved in translational transformations. The rotational Doppler effect arising from rotational coordinate transformations should…
The chiral doublets for nuclei in $A\sim100$ and $A\sim130$ regions have been studied with the particle-rotor model. The experimental spectra of chiral partners bands for four N=75 isotones in $A\sim130$ region have been well reproduced by…