## Abstract

We have used a generalised coherent state resolution of the identity to map the quantum canonical statistical average for a general system onto a phase-space average over the centre and width parameters of a thawed Gaussian wave packet. We also propose an artificial phase-space density that has the same behaviour as the canonical phase-space density in the low-temperature limit, and have constructed a novel Nose-Hoover looped chain thermostat that generates this density in conjunction with variational thawed Gaussian wave-packet dynamics. This forms a new platform for evaluating statistical properties of quantum condensed-phase systems that has an explicit connection to the time-dependent Schrodinger equation, whilst retaining many of the appealing features of path-integral molecular dynamics. (C) 2014 AIP Publishing LLC.

Original language | English |
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Article number | 194106 |

Number of pages | 15 |

Journal | Journal of Chemical Physics |

Volume | 140 |

Issue number | 19 |

DOIs | |

Publication status | Published - 21 May 2014 |

## Keywords

- QUANTUM-STATISTICAL MECHANICS
- THERMAL RATE CONSTANTS
- PATH CENTROID DENSITY
- MM3 FORCE-FIELD
- INTEGRAL MOLECULAR-DYNAMICS
- DEPENDENT HARTREE APPROACH
- COUPLED COHERENT STATES
- NON-HAMILTONIAN SYSTEMS
- EQUILIBRIUM PROPERTIES
- FORMULATION