A Generalized Talmi-Moshinsky Transformation for 1D Harmonic Oscillator Functions and Interaction Matrix Elements

A generalized Talmi-Moshinsky transformation relating one-dimensional harmonic oscillator product states with different sets of Jacobian coordinates is derived for systems composed of an arbitrary number of particles with arbitrary masses. With the help of our method the multidimensional integral which must be performed to evaluate an N-particle matrix element can be transformed into a sum of products of one-dimensional integrals.     

Simple separable expansions for calculating matrix elements of two-body local interactions with harmonic oscillator functions

A simple method is proposed to calculate the matrix elements of two-body local interactions using a harmonic oscillator basis (HOF). Using the properties of HOF, it is shown that any local potential can be replaced by a simple series for the purpose of calculating matrix elements. This series can be reduced to a finite sum when evaluating a matrix element. Its terms are separable functions of the coordinates of the two particles; hence the advantage of the method. In the present article we treat the most important components of the two-body interaction, namely central, two-body spin-orbit, and tensor forces. As a representation we have chosen spherical harmonic oscillator functions expressed with spherical coordinates. This technique appears to be very well adapted to and efficient for Hartree-Fock calculations in any representation of the HOF. A very interesting feature of this formulation is that it can be easily extended to calculations employing generalized HOF as defined by Wong.     

H2O as a Three-Body system

The few-body method for treating water molecules is presented. H₂O can be regarded as a three-body system. The total three-body wavefunction is expanded in terms of the harmonic oscillator product states in the Jacobi coordinates. The binding energies are calculated by using a pairwise model potential in the variational approach. The geometry and modes of internal motion are analyzed by the shape density function. The results are E = -76.07 a. u, R_HO = 0.970 Å and ∠LHOH = 105.38°. These results are compared with some known calculations and experimental values.     

Study of various few-body systems using Gaussian expansion method (GEM)

We review our calculation method, Gaussian expansion method (GEM), to solve accurately the Schrödinger equations for bound, resonant and scattering states of few-body systems. Use is made of the Rayleigh-Ritz variational method for bound states, the complex-scaling method for resonant states and the Kohn-type variational principle to S-matrix for scattering states. GEM was proposed 30 years ago and has been applied to a variety of subjects in few-body (3- to 5-body) systems, such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei and unstable nuclei, 4) exotic atoms/molecules, 5) cold atoms, 6) nuclear astrophysics and 7) structure of exotic hadrons. Showing examples in our published papers, we explain i) high accuracy of GEM calculations and its reason, ii) wide applicability of GEM to various few-body systems, iii) successful predictions by GEM calculations before measurements. The total bound-state wave function is expanded in terms of few-body Gaussian basis functions spanned over all the sets of rearrangement Jacobi coordinates. Gaussians with ranges in geometric progression work very well both for shortrange and long-range behavior of the few-body wave functions. Use of Gaussians with complex ranges gives much more accurate solution than in the case of real-range Gaussians, especially, when the wave function has many nodes (oscillations). These basis functions can well be applied to calculations using the complex-scaling method for resonances. For the few-body scattering states, the amplitude of the interaction region is expanded in terms of those few-body Gaussian basis functions.     

The Expansion Method of Mixed Basis Vectors of Lower-energy States and Harmonic Oscillators in Calculation of Bound States of Few-Body Systems

In this paper,the harmonic oscillator approach to the bound states of few-body ststems is developed and the lower-energy states are introduced as basis vectors and mixed with a part of harmonic oscillator vectors to calculate the binding energy.The lower energy levels of 3-α system and ⁹Be are presented and compared with experiments or other calculations.The results are satisfactory.     

Elimination the centre-of-mass motion in the nuclear shell-model with isospin

An efficient procedure for large-scale calculations of the two-particle translational invariant coefficients of fractional parentage (CESO’s) for several j-shells with isospin is presented. The approach is based on a simple enumeration scheme for antisymmetric many-particle states and efficient algorithms for calculation of the coefficients of fractional parentage for a single j-shell and several j-shells with isospin. The CESO’s may be obtained by diagonalizing the centre-of-mass Hamiltonian in the basis set of antisymmetric A-particle oscillator functions with singled out dependence on intrinsic coordinates of two last particles and choosing the subspace of its eigenvectors corresponding to the minimal eigenvalue equal to 3/2. An arbitrary number of oscillator quanta can be involved. The characteristics of the introduced CESO’s basis are investigated.     

Energy basis via decoherence

The question of the emergence of a preferred basis which is generally understood as that basis in which the reduced density matrix is driven to a diagonal (classically interpretable) form via environment induced decoherence is addressed. The exact solutions of the Caldeira-Leggett Master Equation are analyzed for a free particle and a harmonic oscillator system. In both cases, we see that the reduced density matrix is driven diagonal in the energy basis, which is momentum for the free particle and the number states for the harmonic oscillator. This seems to single out the energy basis as the preferred basis which is contrary to the general notion that it is the position basis which is selected since the coupling to the environment is via the position coordinates     

Ab initio calculations of vibrational energies and wave-functions of triatomic molecules

A method is developed for the ab initio treatment of non-infinitesimal vibrations of triatomic molecules. The orientation of the moving system of axes fixed to the molecule is defined in a way that differs somewhat from that normally used. The transformation from internal coordinates into normal coordinates is accomplished by a combined diagonalization and numerical integration procedure; the vibrational functions themselves are expanded into products of one-dimensional harmonic oscillator functions. The method is applied to the calculation of vibrational levels of two states in HCN and deviation from the results obtained using the uncoupled harmonic approximation is discussed.     

Computationally efficient recurrence relations for one-dimensional Franck–Condon overlap integrals

Calculations based on analytical expressions for the harmonic oscillator Franck–Condon factors often yield numerically unstable and erroneous results for large values of the oscillator quantum numbers. This instability arises from inherent machine precision limits and large number round-off associated with the products and ratios of factorial and gamma functions in these expressions; the analytical expressions themselves are exact. This paper presents, first, efficient, exact recurrence relations to evaluate Franck–Condon factors for the harmonic oscillator model. The recurrence relations, which are similar to those originally found by Manneback, Wagner and Ansbacher avoid the direct use of the factorial and gamma functions. Second, a variational strategy for the evaluation of Franck–Condon factors for the Morse oscillator is proposed. The Schrödinger equation for the Morse model is solved variationally with a large enough basis set of one-dimensional harmonic oscillator functions to get good agreement with the analytic eigenvalues of the Morse potential itself. The eigenvectors of this analysis are then used together with the associated harmonic oscillator Franck–Condon overlap matrix elements to evaluate the overlap for the Morse potential. This approach allows one, in principle, to estimate Franck–Condon overlap up to states near to the dissociation limit of the Morse oscillator.     

Interbasis expansions for isotropic harmonic oscillator

The exact solutions of the isotropic harmonic oscillator are reviewed in Cartesian, cylindrical polar and spherical coordinates. The problem of interbasis expansions of the eigenfunctions is solved completely. The explicit expansion coefficients of the basis for given coordinates in terms of other two coordinates are presented for lower excited states. Such a property is occurred only for those degenerated states for given principal quantum number n.     

Raynal–Revai coefficients for a general kinematic rotation

In a three-body system, transitions between different sets of normalized Jacobi coordinates are described as general kinematic transformations that include an orthogonal or a pseudoorthogonal rotation. For such rotations, the Raynal–Revai coefficients execute a unitary transformation between three-body hyperspherical functions. Recurrence relations that make it possible to calculate the Raynal–Revai coefficients for arbitrary angular momenta are derived on the basis of linearized representations of products of hyperspherical functions.     

Rotation and vibration of diatomic molecule oscillator with hyperbolic potential function

The explicit expressions of energy eigenvalues and eigenfunctions of bound states for a three-dimensional diatomic molecule oscillator with a hyperbolic potential function are obtained approximately by means of the hypergeometric series method. Then for a one-dimensional system, the rigorous solutions of bound states are solved with a similar method. The eigenfunctions of a one-dimensional diatomic molecule oscillator, expressed in terms of the Jacobi polynomial, are employed as an orthonormal basis set, and the analytic expressions of matrix elements for position and momentum operators are given in a closed form.     

Ideal bose gas in an oscillator potential (exact solution)

Exact expressions for the statistical sum of the grand canonical ensemble and the one-particle density matrix are derived based on the definition of the density matrix for a system of N identical noninteracting Bose particles in an oscillator potential as a sum with respect to the symmetric exchange of the density matrix coordinates of distinguishable particles. A quasi-classical scenario is analyzed in detail.     

Beyond the first order of the Hyperspherical Harmonic Expansion Method

In this paper we demonstrate the inadequacy of the first order of the Hyperspherical Harmonic Expansion Method, the L_m approximation, for the calculation of the binding energies, charge form factors and charge densities of doubly magic nuclei like ¹⁶O and ⁴⁰Ca. We then extend the Hyperspherical Expansion Method to many-fermion systems, consisting of an arbitrary number of fermions, and develop an exact formalism capable of generating the complete optimal subset of the hyperspherical harmonic basis functions. This optimal subset consists of those hyperspherical harmonic basis functions directly connected to the dominant first term in the expansion, the hyperspherical harmonic of minimal order L_m, through the total interaction between the particles. The required many-body coefficients are given using either the Gogny or Talmi-Moshinsky coefficients for the two-body operators. Using the two-body coefficients the weight function generating the orthogonal polynomials associated with the optimal subset is constructed.     

A General T-Matrix Approach Applied to Two-Body and Three-Body Problems in Cold Atomic Gases

We propose a systematic T-matrix approach to solve few-body problems with s-wave contact interactions in ultracold atomic gases. The problem is generally reduced to a matrix equation expanded by a set of orthogonal molecular states, describing external center-of-mass motions of pairs of interacting particles; while each matrix element is guaranteed to be finite by a proper renormalization for internal relative motions. This approach is able to incorporate various scattering problems and the calculations of related physical quantities in a single framework, and also provides a physically transparent way to understand the mechanism of resonance scattering. For applications, we study two-body effective scattering in 2D–3D mixed dimensions, where the resonance position and width are determined with high precision from only a few number of matrix elements. We also study three fermions in a (rotating) harmonic trap, where exotic scattering properties in terms of mass ratios and angular momenta are uniquely identified in the framework of T-matrix.     

Relativistic versus nonrelativistic solution of the N-fermion problem in a hyperradius-confining potential

We investigate the quantum system of N identical fermions in the relativistic limit. In this article the considered potential is a combination of Coulombic, linear confining and harmonic oscillator terms. By using Jacobi coordinates and introducing the hyperradius quantity we obtain the wave functions of the system as well as the corresponding energy eigenvalues. Assuming that all particles are confined within a hypersphere we calculate the corresponding x _bag . In particular we consider the case N = 3 which corresponds to baryonic systems. By using the experimental values of the charge radius of each baryon we calculate the potential coefficients. Within our treatment the results of the MIT bag model are recovered for N = 1. Finally we compare the results obtained by the Dirac equation with the corresponding results of the Schrödinger equation and we find that the energy spectra obtained by the former are much closer to experimental values.     

Quantum Hamilton--Jacobi Approach to Two Dimensional Singular Oscillator

We obtain the solutions of two-dimensional singular oscillator which is known as the quantum Calogero-Sutherland model both in cartesian and parabolic coordinates within the framework of quantum Hamilton Jacobi formalism. Solvability conditions and eigenfunctions are obtained by using the singularity structures of quantum momentum functions under some conditions. New potentials are generated by using the first two states of singular oscillator for parabolic coordinates.     

Full configuration interaction studies of phonon and photon transition rates in semiconductor quantum dots

Quantum chemical methods originally developed for studying atomic and molecular systems can be applied successfully to the study of few-body electron-hole systems in semiconductor nanostructures. A new computational approach is presented for studying the energetics and dynamics of interacting electrons and holes in a semiconductor quantum dot. The electron-hole system is described by a two-band effective mass Hamiltonian. The Hamiltonian is diagonalized in a configuration state function basis constructed as antisymmetric products of the electron one-particle functions and antisymmetric products of the hole one-particle functions. The symmetry adapted basis set used for the expansion of the one-particle functions consists of anisotropic Gaussian basis functions. The transition probability between electron-hole states consisting of different numbers of carrier pairs is calculated at the full configuration interaction level. The results show that the electron-hole correlation affects the radiative recombination rates significantly. A method for calculating the phonon relaxation rates between excited states and the ground state of quantum dots is described. The phonon relaxation calculations show that the relaxation rate is strongly dependent on the energy level spacings between the states.     

Overlaps of deformed and non-deformed harmonic oscillator basis states

A systematic approach for expanding non-deformed harmonic oscillator basis states in terms of deformed ones, and vice versa, is presented. The objective is to provide analytical results for calculating these overlaps (transformation brackets) between deformed and non-deformed basis states in spherical, cylindrical, and Cartesian coordinates. These overlaps can be used for reducing the complexity of different research problems that employ three-dimensional harmonic oscillator basis states, for example as used in coherent state theory and the nuclear shell-model, especially within the context of ab initio symmetry-adapted no-core shell model.     

The kinetic energy partition method applied to a confined quantum harmonic oscillator in a one-dimensional box

A new, physically motivated, basis set expansion method for solving quantum eigenvalue problems with competing interaction potentials is presented. In contrast to the usual dissection of the potential energy into unperturbed and perturbing terms, we divide the kinetic energy into partial terms by modifying the mass factor. The partition scheme results in partial kinetic energies with their effective mass factors. By distributing each partial kinetic energy to a respective potential energy to form a subsystem, the total Hamiltonian is written as the sum of subsystem Hamiltonians. Using a linear combination of the subsystem wave-functions to represent the system wave-function we obtain a set of coupled equations for the expansion coefficients, by solving these energies and wave-functions can be obtained. We demonstrate the solution scheme with a standard model system: a confined harmonic oscillator in a one-dimensional box. With only a few (less than ten) basis functions from each subsystem, we can reproduce the exact solutions very accurately, thus showing the applicability of this method.