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Physica Scripta

The Operator Method of Solution of the Non-Relativistic Schrödinger Equation for Few-Body Systems with a Pair-Wise Interaction

V. A. Sidorovich

Published Sep 1, 1999• 0 citations
Publisher

Abstract

A new operator approach to the solution of the non-relativistic Schrödinger equation for few-body quantum systems with pair-wise interaction is presented. The problem is solved on the basis of the sequential account of configurations (SAC) method proposed. The wave-function of a few-body system determined with allowance for the configuration interaction (CI-wavefunction) is expressed in terms of the one-configuration wavefunctions with use of the configuration mixing operator (±) introduced in the paper. The examination is carried out with an example of a few-electron atomic system. An analytical expression for the (±) -operator has been represented and an integral equation for the CI-wavefunction has been obtained. It is shown that: (I) the correlation interaction inside an isolated configuration does not destroy the independent particle approximation; (ii) in the framework of the present approach the self-action is excluded. The present approach has enabled to receive an analytical expression for the (±) -operator without applying the non-physical procedure of 'switching-on' the interconfiguration interaction.

DOI
10.1238/physica.regular.060a00228

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A new operator approach to the solution of the non-relativistic Schrödinger equation for few-body quantum systems with pair-wise interaction is presented. The problem is solved on the basis of the sequential account of configurations (SAC) method proposed. The wave-function of a few-body system determined with allowance for the configuration interaction (CI-wavefunction) is expressed in terms of the one-configuration wavefunctions with use of the configuration mixing operator (±) introduced in the paper. The examination is carried out with an example of a few-electron atomic system. An analytical expression for the (±) -operator has been represented and an integral equation for the CI-wavefunction has been obtained. It is shown that: (I) the correlation interaction inside an isolated configuration does not destroy the independent particle approximation; (ii) in the framework of the present approach the self-action is excluded. The present approach has enabled to receive an analytical expression for the (±) -operator without applying the non-physical procedure of 'switching-on' the interconfiguration interaction.
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to contact interactions between the particles. In two and three dimensions, the approach fails due to the pathology of the Dirac delta-potential, making it impossible to reach convergence by gradually increasing the size of the Hilbert space. However, for practical applications this problem may be cured in a rather simple manner, by renormalizing the STRENGTH of the contact potential, which must be diagonalized in a TRUNCATED Hilbert space. The procedure relies on the comparison of CI energies and wave functions with those obtained by the exact solution of the two-body Schrodinger equation for the regularized contact interaction. The rather simple scheme, while keeping the numerical procedures still elementary, nevertheless provides both cut-off-independent few-body physical observables and an estimate of the error of the CI calculation.
A method of solving the Schrödinger equation based on the use of constant particle-particle interaction potential surfaces (IPS) is proposed. The many-body wave function is presented in a configuration interaction form, with coefficients depending on the total interaction potential. The corresponding set of linear ordinary differential equations for the coefficients was developed. To reduce the computational work, a hierarchy of approximations based on interaction potential surfaces of a part of the particle system was worked out. The solution of a simple exactly solvable model and He-like ions proves that this method is more accurate than the conventional configuration interaction method and demonstrates a better convergence with a basis set increase.
For pt.II see Proc. R. Soc. London, Ser. A, vol.384, no.1786, p.89-105 (1982). A procedure for solving the few-particle Schrodinger equation exactly is applied to a model system consisting of two identical particles and a massive third particle. The type of interaction potential is not specified except that it should not diverge more rapidly than r -2 at the particle positions. Allowable interactions include the Coulomb and the harmonic oscillator potentials. The principles are illustrated by reference to the spatially symmetric states of the system. The solution has the form of a multipole expansion in spherical polar coordinates. The radial dependence for each multipole component is defined by a power series including logarithmic terms. Explicit expressions are given for the coefficients in the expansion. Exact coefficients are obtained for low-order terms in the wavefunction of a two-electron atom.
Abstract The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach fails due to the pathology of the Dirac δ -potential, making it impossible to reach convergence by gradually increasing the size of the Hilbert space. However, this problem may be cured in a rather simple manner by renormalizing the strength of the contact potential when diagonalizing in a truncated Hilbert space. One hereby relies on the comparison of the CI results to the two-body ground-state energy obtained by the exact solution of the Schrödinger equation for a regularized contact interaction. We discuss here a scheme that provides cutoff-independent few-body physical observables. The method is applied to a few-body system of ultracold atoms confined by a two-dimensional harmonic oscillator.
In this study, a variety of methods are tested and compared for the numerical solution of the Schrödinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration interaction method, generally applied to find stationary eigenstates accurately and without approximations to the wavefunction's structure, may also be used for the time-evolution, which results in a large linear system of ordinary differential equations. The large basis sizes typically present when the configuration interaction method is used calls for efficient methods for the time evolution. Apart from efficiency, adaptivity (in the time domain) is the other main focus in this study, such that the time step is adjusted automatically given some requested accuracy. A method is suggested here, based on an exponential integrator approach, combined with different ways to implement the adaptivity, which was found to be faster than a broad variety of other methods that were also considered.
A few-body quantum mechanical system is examined. It is assumed that the scattering operator of the system is a sum of two-body potential operators. Some odd ends in the sum commute. Four-dimensional perturbation potentials and second quantized formalism is used for a solution of the problem. The scattering of two distinct particles in a force field is considered as an example. For this case, the system of the integral equations for the scattering amplitudes are obtained. These amplitudes permit us to construct channel Möller operators. It has been shown that such system has unique solution equivalent to the solution of the corresponding Schrödinger equation.