Resonance in the dynamics of chemical systems simulated by the implicit midpoint scheme

Margaret Mandziuk, Tamar Schlick

Research output: Contribution to journalArticle

Abstract

The numerical behavior of the symplectic, implicit midpoint method with a wide range of integration timesteps is examined through an application to a diatomic molecule governed by a Morse potential. Our oscillator with a 12.6 fs period exhibits notable, integrator induced, timestep- (Δt) dependent resonances and we predict approximate values of Δt where they will occur. The particular case of a third-order resonance (Δt ≈ 7 fs here) leads to instability, and higher-order resonances (n = 4, 5) to large energetic fluctuations and/or corrupted phase diagrams. Significantly, for Δt > 10 fs the energy errors remain bound.

Original languageEnglish (US)
Pages (from-to)525-535
Number of pages11
JournalChemical Physics Letters
Volume237
Issue number5-6
DOIs
StatePublished - May 19 1995

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Morse potential
integrators
diatomic molecules
Phase diagrams
oscillators
phase diagrams
Molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Resonance in the dynamics of chemical systems simulated by the implicit midpoint scheme. / Mandziuk, Margaret; Schlick, Tamar.

In: Chemical Physics Letters, Vol. 237, No. 5-6, 19.05.1995, p. 525-535.

Research output: Contribution to journalArticle

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