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Direct solution of the many-body Schrödinger equation in the hyperspherical formalism: Formulation of the CFHH-GLF method (1994)

Bian, Wensheng ; Deng, Conghao

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 51 (1994), S. 285-291

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: To accelerate the convergence of the HH expansion, we modified the HH-GLF method, a new simple hyperspherical harmonic method proposed recently by us, into the CFHH-GLF method. Applications of the CFHH-GLF method to the three-body systems He and e- e- e+ exhibit very fast convergence with number of HH basis sets. With only 36 HH and five GLF, we obtain the ground-state energy of -2.90371 au for He, compared with the exact value of -2.90372 au, and with only 36 HH and 10 GLF, we obtained the ground-state energy of -0.26188 au for e- e- e+, compared with the exact value of -0.26200 au. We formulate the CFHH-GLF method in this article. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560510504

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