An efficient microcanonical sampling procedure for molecular systems

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...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-01, Vol.94 (2), p.1487-1498
Main Authors: SCHRANZ, H. W, NORDHOLM, S, NYMAN, G
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.460008