Journal of the Nigerian Association of Mathematical Physics

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Numerical calculations of ground state energy of H2 molecule using quantum Monte Carlo methods

AB Suleiman, IOB Ewa


The ground state energy of the hydrogen molecule was numerically analysed using quantum Monte Carlo methods. The QMC methods used in this work are the Variational Quantum Monte Carlo [VQMC] and the Path Integral Monte Carlo [PIMC]. This analysis was done under the context of the accuracy of Born- Oppenhiemer approximation [fixed nuclei restriction]. The ground state energies of hydrogen molecule for different interproton separations
(0.4 - 1.0 Å) are computed using the two different methods mentioned [VQMC and PIMC] and compared with previous numerical and empirical results that are essentially exact. The results from the Path Integral Monte Carlo methods of calculations are found to be precisely approaching the required order of accuracy.

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