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Variational Monte Carlo method in the connected moments expansion: H, H−, Be, and Li2 (1989)

Yoshida, Takashi ; Iguchi, Kaoru

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 91 (1989), S. 4249-4253

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The connected moments expansion with use of variational Monte Carlo technique (CMX-VMC) is applied to the calculation of the ground state energies of H, H−, Be, and Li2. Exponential-type wave functions for H, Hylleraas-type wave functions for H−, and a Hartree–Fock single determinant constructed with a single-zeta Slater-type orbital multiplied by a pair correlation factor of Jastrow-type for Be and Li2 are employed as approximate trial wave function. The results of the present computation are found to agree with the corresponding exact values quite well. The overlap between the approximate and exact wave function is also estimated simultaneously by the new technique.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.456804

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