### Abstract

A frequently encountered problem in molecular dynamics is how to treat the long times that are required to simulate condensed systems consisting of mixtures of light and heavy particles. Standard methods require the choice of time step sufficiently small to guarantee stable solution for the low mass component with the consequence that these simulations require a very large number of central processing unit cycles to treat the relaxation of the heavier component. In this note, we present a new method that allows one to use a time step appropriate for the heavy particles. This method uses a similar idea to numerical analytical propogator algorithm, an algorithm we invented to treat high frequency oscillators interacting with low frequency baths and is based on a choice of a reference system for the light particle motions. The method is applied to the case of a liquid containing 864 Lennard-Jones spheres, 824 of these particles having a mass, M = 100 and 40 spheres picked at random have a mass m = 1. It is shown that molecular dynamics using the new algorithm runs seven to ten times faster than standard methods and this approach as well as suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems.

Original language | English (US) |
---|---|

Pages (from-to) | 1465-1469 |

Number of pages | 5 |

Journal | The Journal of chemical physics |

Volume | 94 |

Issue number | 2 |

State | Published - 1991 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of chemical physics*,

*94*(2), 1465-1469.

**Molecular dynamics algorithm for multiple time scales : Systems with disparate masses.** / Tuckerman, Mark; Berne, Bruce J.; Rossi, Angelo.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 94, no. 2, pp. 1465-1469.

}

TY - JOUR

T1 - Molecular dynamics algorithm for multiple time scales

T2 - Systems with disparate masses

AU - Tuckerman, Mark

AU - Berne, Bruce J.

AU - Rossi, Angelo

PY - 1991

Y1 - 1991

N2 - A frequently encountered problem in molecular dynamics is how to treat the long times that are required to simulate condensed systems consisting of mixtures of light and heavy particles. Standard methods require the choice of time step sufficiently small to guarantee stable solution for the low mass component with the consequence that these simulations require a very large number of central processing unit cycles to treat the relaxation of the heavier component. In this note, we present a new method that allows one to use a time step appropriate for the heavy particles. This method uses a similar idea to numerical analytical propogator algorithm, an algorithm we invented to treat high frequency oscillators interacting with low frequency baths and is based on a choice of a reference system for the light particle motions. The method is applied to the case of a liquid containing 864 Lennard-Jones spheres, 824 of these particles having a mass, M = 100 and 40 spheres picked at random have a mass m = 1. It is shown that molecular dynamics using the new algorithm runs seven to ten times faster than standard methods and this approach as well as suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems.

AB - A frequently encountered problem in molecular dynamics is how to treat the long times that are required to simulate condensed systems consisting of mixtures of light and heavy particles. Standard methods require the choice of time step sufficiently small to guarantee stable solution for the low mass component with the consequence that these simulations require a very large number of central processing unit cycles to treat the relaxation of the heavier component. In this note, we present a new method that allows one to use a time step appropriate for the heavy particles. This method uses a similar idea to numerical analytical propogator algorithm, an algorithm we invented to treat high frequency oscillators interacting with low frequency baths and is based on a choice of a reference system for the light particle motions. The method is applied to the case of a liquid containing 864 Lennard-Jones spheres, 824 of these particles having a mass, M = 100 and 40 spheres picked at random have a mass m = 1. It is shown that molecular dynamics using the new algorithm runs seven to ten times faster than standard methods and this approach as well as suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems.

UR - http://www.scopus.com/inward/record.url?scp=36449009053&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449009053&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36449009053

VL - 94

SP - 1465

EP - 1469

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -