Multiple time scale simulation of a flexible model of CO2

Mark E. Tuckerman; Walter Langel

doi:10.1063/1.467046

Multiple time scale simulation of a flexible model of CO₂

Mark E. Tuckerman, Walter Langel

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of fexible CO₂. The forces are broken up according to three different time scales corresponding to the internal motion, short-range impulsive collisions, and long-range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.

Original language	English (US)
Pages (from-to)	6368-6371
Number of pages	4
Journal	The Journal of Chemical Physics
Volume	100
Issue number	9
DOIs	https://doi.org/10.1063/1.467046
State	Published - 1994

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.467046

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title = "Multiple time scale simulation of a flexible model of CO2",

abstract = "The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of fexible CO2. The forces are broken up according to three different time scales corresponding to the internal motion, short-range impulsive collisions, and long-range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.",

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AB - The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of fexible CO2. The forces are broken up according to three different time scales corresponding to the internal motion, short-range impulsive collisions, and long-range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.

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Multiple time scale simulation of a flexible model of CO₂

Abstract

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