DOI: 10.1063/1.460008. An efficient microcanonical sampling procedure for molecular systems

An efficient microcanonical sampling procedure for molecular systems

10.1063/1.460008

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general and efficient microcanonical sampling (EMS) procedure based on that of Severin et al. [Chem. Phys. Lett. 57, 117 (1978)] is outlined. The relevant statistical weights are derived. The EMS method can be used for the generation of initial microcanonical states for trajectories or directly in the efficient calculation of microcanonical statistical averages and rate constants. The validity and usefulness of the EMS method is demonstrated in applications to 1D linear chains and 3D molecules such as H2O, SiH2, and Si2H6.

Bibliography

Schranz, H. W., Nordholm, S., & Nyman, G. (1991). An efficient microcanonical sampling procedure for molecular systems. The Journal of Chemical Physics, 94(2), 1487â1498.

Authors 3

Harold W. Schranz (first)
Sture Nordholm (additional)
Gunnar Nyman (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:59 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:27 a.m.)
Indexed	3 months, 1 week ago (May 22, 2025, 5:47 a.m.)
Issued	34 years, 7 months ago (Jan. 15, 1991)
Published	34 years, 7 months ago (Jan. 15, 1991)
Published Print	34 years, 7 months ago (Jan. 15, 1991)

Funders 0

None

BibTeX

@article{Schranz_1991, title={An efficient microcanonical sampling procedure for molecular systems}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460008}, DOI={10.1063/1.460008}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schranz, Harold W. and Nordholm, Sture and Nyman, Gunnar}, year={1991}, month=jan, pages={1487–1498} }

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