A new method for solving an eigenvalue problem for a system of three Coulomb particles within the hyperspherical adiabatic representation

JOURNAL OF COMPUTATIONAL PHYSICS

卷:163

Article

Abrashkevich, AG ; Kaschiev, MS ; Vinitsky, SI

关键词: three-body problem;    Coulomb particles;    adiabatic representation;    eigenvalue problem;    hyperspherical coordinates;    boundary parametric problem;    potential curves;    ground-state energy;    helium atom;    negative hydrogen ion;   

DOI  :  10.1006/jcph.2000.6562

来源: Elsevier

【 摘 要 】

The quantum mechanical three-body problem with Coulomb interaction is formulated within the adiabatic representation method using the hyperspherical coordinates. The Kantorovich method of reducing the multidimensional problem to the one-dimensional one is used. A new method for computing variable coefficients (potential matrix elements of radial coupling) of a resulting system of ordinary second-order differential equations is proposed. It allows the calculation of the coefficients with the same precision as the adiabatic functions obtained as solutions of an auxiliary parametric eigenvalue problem. In the method proposed, a new boundary parametric problem with respect to unknown derivatives of eigensolutions in the adiabatic variable (hyperradius) is formulated. An efficient, fast, and stable algorithm for solving the boundary problem with the same accuracy for the adiabatic eigenfunctions and their derivatives is proposed. The method developed is tested on a parametric eigenvalue problem for a hydrogen atom on a three-dimensional sphere that has an analytical solution. The accuracy, efficiency, and robustness of the algorithm are studied in detail. The method is also applied to the computation of the ground-state energy of the helium atom and negative hydrogen ion. (C) 2000 Academic Press.

【 授权许可】

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