ON DIRECTLY SOLVING SCHRÖDINGER EQUATION FOR${\rm H}^+_2$ION BY GENETIC ALGORITHM

Rajendra Saha and S. P. Bhattacharyya ()
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Rajendra Saha: Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta-700032, India
S. P. Bhattacharyya: Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta-700032, India

International Journal of Modern Physics C (IJMPC), 2007, vol. 18, issue 02, 163-175

Abstract: Schrödinger equation (SE) is sought to be solved directly for the ground state of${\rm H}^+_2$ion by invoking genetic algorithm (GA). In one approach the internuclear distance(R)is kept fixed, the corresponding electronic SE for${\rm H}^+_2$is solved by GA at eachRand the full potential energy curve (PEC) is constructed. The minimum of the PEC is then located givingVeandRe. Alternatively,VeandReare located in a single run by allowingRto vary simultaneously while solving the electronic SE by genetic algorithm. The performance patterns of the two strategies are compared.

Keywords: Soft-computing and Schrödinger equation; genetic algorithm; artificial intelligence driven solution of Schrödinger equation (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1142/S0129183107009248

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