DOI: 10.1063/1.447637. Quantum Monte Carlo for molecules: Green’s function and nodal release

Quantum Monte Carlo for molecules: Green’s function and nodal release

10.1063/1.447637

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A random walk algorithm is presented which exactly calculates the properties of a many-electron system. For that purpose both the Green’s function Monte Carlo method and nodal relaxation have been employed and both are described in detail. The scheme is applied to several small molecules, (H3, LiH, Li2, H20) and with modest computational effort and simple importance functions, ground state energies are obtained which agree with experimental energies within statistical error bars. The small energy decrease due to nodal release is accurately evaluated by a difference method.

Bibliography

Ceperley, D. M., & Alder, B. J. (1984). Quantum Monte Carlo for molecules: Greenâs function and nodal release. The Journal of Chemical Physics, 81(12), 5833â5844.

Authors 2

D. M. Ceperley (first)
B. J. Alder (additional)

References 17 Referenced 259

10.1063/1.443766 / J. Chem. Phys. (1982)
10.1063/1.431514 / J. Chem. Phys. (1975)
10.1063/1.443612 / J. Chem. Phys. (1982)
10.1103/PhysRevLett.45.566 / Phys. Rev. Lett. (1980)
{'key': '2024021001395281300_r5'}
10.1103/PhysRevA.9.2178 / Phys. Rev. A (1974)
{'key': '2024021001395281300_r7', 'first-page': '404', 'volume': '51', 'year': '1903', 'journal-title': 'J. Comput. Phys.'} / J. Comput. Phys. (1903)
{'key': '2024021001395281300_r8'}
{'key': '2024021001395281300_r9'}
{'key': '2024021001395281300_r10'}
{'key': '2024021001395281300_r11'}
{'key': '2024021001395281300_r12'}
{'key': '2024021001395281300_r13'}
{'key': '2024021001395281300_r14'}
10.1063/1.446441 / J. Chem. Phys. (1984)
10.1063/1.447063 / J. Chem. Phys. (1984)
{'key': '2024021001395281300_r17'}

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:54 p.m.)
Indexed	4 weeks ago (July 27, 2025, 3:54 a.m.)
Issued	40 years, 8 months ago (Dec. 15, 1984)
Published	40 years, 8 months ago (Dec. 15, 1984)
Published Print	40 years, 8 months ago (Dec. 15, 1984)

Funders 0

None

BibTeX

@article{Ceperley_1984, title={Quantum Monte Carlo for molecules: Green’s function and nodal release}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447637}, DOI={10.1063/1.447637}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ceperley, D. M. and Alder, B. J.}, year={1984}, month=dec, pages={5833–5844} }

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