A Quantum Monte Carlo Calculation of the Ground State Energy for the Hydrogen Molecule Using the CASINO Code
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چکیده
The quantum Monte Carlo (QMC), CASINO code was run to calculate the ground state energy for the hydrogen molecule. The variational Monte Carlo (VMC) technique was used, employing the unrestricted Hartree-Fock (UHF) method, instead of the restricted Hartree-Fock (RHF) method. By altering the VMC steps in the input parameters of the CASINO code, the best ground state energy for the hydrogen molecule was obtained to be ( -1.168 ± 0.000059) a.u. differing by 0.006 a.u from the exact value.
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