DOI: 10.1063/1.443098. Monte Carlo variational study of Be: A survey of correlated wave functions

Monte Carlo variational study of Be: A survey of correlated wave functions

10.1063/1.443098

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using the Metropolis Monte Carlo integration technique, we calculate upper bounds to the correlation energy of a Be atom for a variety of wave functions. With this method, it is simple to treat unconventional wave functions, including those which depend on the interelectronic distance rij. We obtain about 40% of the correlation energy by using only a simple two-parameter Jastrow function of rij with a single Slater determinant of Hartree–Fock orbitals. A four configuration wave function with this Jastrow function yields 87% of the correlation energy. Several wave functions derived from nonvariational methods are shown to give no correlation energy when used in a strictly variational computation.

Bibliography

Moskowitz, J. W., Schmidt, K. E., Lee, M. A., & Kalos, M. H. (1982). Monte Carlo variational study of Be: A survey of correlated wave functions. The Journal of Chemical Physics, 76(2), 1064â1067.

Authors 4

Jules W. Moskowitz (first)
K. E. Schmidt (additional)
M. A. Lee (additional)
M. H. Kalos (additional)

References 26 Referenced 42

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 6:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:34 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:44 p.m.)
Issued	43 years, 7 months ago (Jan. 15, 1982)
Published	43 years, 7 months ago (Jan. 15, 1982)
Published Print	43 years, 7 months ago (Jan. 15, 1982)

Funders 0

None

BibTeX

@article{Moskowitz_1982, title={Monte Carlo variational study of Be: A survey of correlated wave functions}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.443098}, DOI={10.1063/1.443098}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Moskowitz, Jules W. and Schmidt, K. E. and Lee, M. A. and Kalos, M. H.}, year={1982}, month=jan, pages={1064–1067} }

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