### Abstract

A frequently encountered problem in molecular dynamics simulations is the long runs required to study condensed systems consisting of both high frequency and low frequency degrees of freedom. Standard integrators require the choice of time step sufficiently small to guarantee stable solution of the highest frequency motion with the consequence that simulations require a very large number of central processing unit (CPU) cycles. In this note we present a new integrator that allows one to use a time step appropriate for the low frequency degrees of freedom without making any approximations related to the separation of time scales. This method is based on a choice of an analytically solvable reference system for the high frequency motion. We show how the analytical solution can be incorporated into a numerical integrator. The method is applied to two cases which are paradigms for this problem and it is shown that this approach and suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems.

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

Pages (from-to) | 1287-1291 |

Number of pages | 5 |

Journal | The Journal of chemical physics |

Volume | 93 |

Issue number | 2 |

State | Published - 1990 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of chemical physics*,

*93*(2), 1287-1291.

**Molecular dynamics algorithm for condensed systems with multiple time scales.** / Tuckerman, Mark; Martyna, Glenn J.; Berne, Bruce J.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 93, no. 2, pp. 1287-1291.

}

TY - JOUR

T1 - Molecular dynamics algorithm for condensed systems with multiple time scales

AU - Tuckerman, Mark

AU - Martyna, Glenn J.

AU - Berne, Bruce J.

PY - 1990

Y1 - 1990

N2 - A frequently encountered problem in molecular dynamics simulations is the long runs required to study condensed systems consisting of both high frequency and low frequency degrees of freedom. Standard integrators require the choice of time step sufficiently small to guarantee stable solution of the highest frequency motion with the consequence that simulations require a very large number of central processing unit (CPU) cycles. In this note we present a new integrator that allows one to use a time step appropriate for the low frequency degrees of freedom without making any approximations related to the separation of time scales. This method is based on a choice of an analytically solvable reference system for the high frequency motion. We show how the analytical solution can be incorporated into a numerical integrator. The method is applied to two cases which are paradigms for this problem and it is shown that this approach and suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems.

AB - A frequently encountered problem in molecular dynamics simulations is the long runs required to study condensed systems consisting of both high frequency and low frequency degrees of freedom. Standard integrators require the choice of time step sufficiently small to guarantee stable solution of the highest frequency motion with the consequence that simulations require a very large number of central processing unit (CPU) cycles. In this note we present a new integrator that allows one to use a time step appropriate for the low frequency degrees of freedom without making any approximations related to the separation of time scales. This method is based on a choice of an analytically solvable reference system for the high frequency motion. We show how the analytical solution can be incorporated into a numerical integrator. The method is applied to two cases which are paradigms for this problem and it is shown that this approach and 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=0000173007&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000173007&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000173007

VL - 93

SP - 1287

EP - 1291

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -