Analytical Structure Matching and Very Precise Approach to the Coulombic Quantum Three-Body Problem

Abstract

A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical Harmonic(CFHH) method. This approach is numerically competitive with the variational methods, such as that using the Hylleraas-type basis functions. Numerical comparisons are made to demonstrate them, by calculating the non-relativistic and infinite-nuclear-mass limit of the ground state energy of the helium atom. The exponentially convergency of this approach is due to the full matching between the analytical structure of the basis functions that I use and the true wave function. This full matching was not reached by almost any other methods. For example, the variational method using the Hylleraas-type basis does not reflects the logarithmic singularity of the true wave function at the origin as predicted by Bartlett and Fock. Two important approaches are proposed in this work to reach this full matching: the coordinate transformation method and the asymptotic series method. Besides these, this work makes use of the least square method to substitute complicated numerical integrations in solving the Schrödinger equation, without much loss of accuracy; this method is routinely used by people to fit a theoretical curve with discrete experimental data, but I use it here to simplify the computation.