Ground-State Energy Calculation of Helium Atom Using Quantum Monte Carlo CASINO-Code

Sylvester A. Ekong, Mariam T. Oloyede, David A. Oyegoke


We report an improved variational Monte Carlo (VMC) calculation of the ground-state energy of the helium atom, using quantum Monte Carlo (QMC) CASINO – code. The VMC ground-state energy is studied with a single determinant Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The optimization of orbitals improved the agreement between the variational Monte Carlo and recent experiment. The calculated ground-state energy result is –2.903692762 ± 0.000023 a.u., which is in good agreement with the most recent experimental value –2.903693775 a.u. obtained by Bergeson et al. A more accurate trial function for importance sampling and the use of Jastrow–function combine to yield a ground-state energy which is 5 significant figures more accurate than that of previous quantum Monte Carlo calculations.

Keywords: CASINO code, QMC, VMC, Helium atom, Reblocked-standard-error

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ISSN (Paper)2224-719X ISSN (Online)2225-0638

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