### Abstract

We describe a Fortran program which calculates the reduced density matrix of a one-dimensional quantum mechanical continuous or discrete system coupled to a harmonic dissipative environment. The algorithm is based on Feynman's path integral formulation of time-dependent quantum mechanics. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A propagator functional of statistically significant path segments is constructed which allows iterative evaluation of the path integral over long time periods. High efficiency is achieved with the aid of sorting and filtering criteria. The appended program is executable in either serial or parallel mode.

Original language | English |
---|---|

Pages (from-to) | 335-354 |

Number of pages | 20 |

Journal | Computer Physics Communications |

Volume | 99 |

Issue number | 2-3 |

Publication status | Published - 1997 Jan 1 |

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### All Science Journal Classification (ASJC) codes

- Hardware and Architecture
- Physics and Astronomy(all)

### Cite this

*Computer Physics Communications*,

*99*(2-3), 335-354.

}

*Computer Physics Communications*, vol. 99, no. 2-3, pp. 335-354.

**Filtered propagator functional for iterative dynamics of quantum dissipative systems.** / Sim, Eun Ji; Makri, Nancy.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Filtered propagator functional for iterative dynamics of quantum dissipative systems

AU - Sim, Eun Ji

AU - Makri, Nancy

PY - 1997/1/1

Y1 - 1997/1/1

N2 - We describe a Fortran program which calculates the reduced density matrix of a one-dimensional quantum mechanical continuous or discrete system coupled to a harmonic dissipative environment. The algorithm is based on Feynman's path integral formulation of time-dependent quantum mechanics. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A propagator functional of statistically significant path segments is constructed which allows iterative evaluation of the path integral over long time periods. High efficiency is achieved with the aid of sorting and filtering criteria. The appended program is executable in either serial or parallel mode.

AB - We describe a Fortran program which calculates the reduced density matrix of a one-dimensional quantum mechanical continuous or discrete system coupled to a harmonic dissipative environment. The algorithm is based on Feynman's path integral formulation of time-dependent quantum mechanics. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A propagator functional of statistically significant path segments is constructed which allows iterative evaluation of the path integral over long time periods. High efficiency is achieved with the aid of sorting and filtering criteria. The appended program is executable in either serial or parallel mode.

UR - http://www.scopus.com/inward/record.url?scp=0030736182&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030736182&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030736182

VL - 99

SP - 335

EP - 354

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 2-3

ER -