Related papers: Universal Approach for Determining Multi-Dimension…
The problem of the harmonic oscillator with a centrally located delta function potential can be exactly solved in one dimension where the eigenfunctions are expressed as superpositions of the Hermite polynomials or as confluent…
We consider the relativistic generalization of the harmonic oscillator problem by addressing different questions regarding its classical aspects. We treat the problem using the formalism of Hamiltonian mechanics. A Lie algebraic technique…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Harmonic inversion has already been proven to be a powerful tool for the analysis of quantum spectra and the periodic orbit orbit quantization of chaotic systems. The harmonic inversion technique circumvents the convergence problems of the…
The system of two $Q$-deformed oscillators coupled so that the total Hamiltonian has the su$_Q$(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the…
In this work we present a general formalism to treat non-Hermitian and noncommutative Hamiltonians. This is done employing the phase-space formalism of quantum mechanics, which allows to write a set of robust maps connecting the Hamitonians…
We consider the quantum dynamics of a harmonic oscillator in noncommutative space under the influence of linearized gravitational waves (GW) in the long wave-length and low-velocity limit. Following the prescription in \cite{ncgw1} we…
An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic…
iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates. It includes second order vibrational perturbation theory (VPT2)…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
In our previous paper I (del Valle--Turbiner, Int. J. Mod. Phys. A34, 1950143, 2019) it was developed the formalism to study the general $D$-dimensional radial anharmonic oscillator with potential $V(r)= \frac{1}{g^2}\,\hat{V}(gr)$. It was…
We construct a non-perturbative approach based on quantum averaging combined with resonant transformations to detect the resonances of a given Hamiltonian and to treat them. This approach, that generalizes the rotating-wave approximation,…
We propose a perturbative approach to determine the time-dependent Dyson map and the metric operator associated with time-dependent non-Hermitian Hamiltonians. We apply the method to a pair of explicitly time-dependent two dimensional…
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…