### Abstract

The authors developed a new method for calculating the quantum evolution of multidimensional systems, for cases in which the system can be assumed to consist of a quantum subsystem and a bath subsystem of heavier atoms. The method combines two ideas: starting from a simple frozen Gaussian description of the bath subsystem, then calculate quantum corrections to the propagation of the quantum subsystem. This follows from recent work by one of them, showing how one can calculate corrections to approximate evolution schemes, even when the Hamiltonian that corresponds to these approximate schemes is unknown. Then, they take the limit in which the width of the frozen Gaussians approaches zero, which makes the corrections to the evolution of the quantum subsystem depend only on classical bath coordinates. The test calculations they present use low-dimensional systems, in which comparison to exact quantum dynamics is feasible.

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

Article number | 184107 |

Journal | The Journal of Chemical Physics |

Volume | 126 |

Issue number | 18 |

DOIs | |

State | Published - 2007 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*126*(18), [184107]. https://doi.org/10.1063/1.2731779

**New mixed quantumsemiclassical propagation method.** / Antoniou, Dimitri; Gelman, David; Schwartz, Steven D.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 126, no. 18, 184107. https://doi.org/10.1063/1.2731779

}

TY - JOUR

T1 - New mixed quantumsemiclassical propagation method

AU - Antoniou, Dimitri

AU - Gelman, David

AU - Schwartz, Steven D

PY - 2007

Y1 - 2007

N2 - The authors developed a new method for calculating the quantum evolution of multidimensional systems, for cases in which the system can be assumed to consist of a quantum subsystem and a bath subsystem of heavier atoms. The method combines two ideas: starting from a simple frozen Gaussian description of the bath subsystem, then calculate quantum corrections to the propagation of the quantum subsystem. This follows from recent work by one of them, showing how one can calculate corrections to approximate evolution schemes, even when the Hamiltonian that corresponds to these approximate schemes is unknown. Then, they take the limit in which the width of the frozen Gaussians approaches zero, which makes the corrections to the evolution of the quantum subsystem depend only on classical bath coordinates. The test calculations they present use low-dimensional systems, in which comparison to exact quantum dynamics is feasible.

AB - The authors developed a new method for calculating the quantum evolution of multidimensional systems, for cases in which the system can be assumed to consist of a quantum subsystem and a bath subsystem of heavier atoms. The method combines two ideas: starting from a simple frozen Gaussian description of the bath subsystem, then calculate quantum corrections to the propagation of the quantum subsystem. This follows from recent work by one of them, showing how one can calculate corrections to approximate evolution schemes, even when the Hamiltonian that corresponds to these approximate schemes is unknown. Then, they take the limit in which the width of the frozen Gaussians approaches zero, which makes the corrections to the evolution of the quantum subsystem depend only on classical bath coordinates. The test calculations they present use low-dimensional systems, in which comparison to exact quantum dynamics is feasible.

UR - http://www.scopus.com/inward/record.url?scp=34248337493&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34248337493&partnerID=8YFLogxK

U2 - 10.1063/1.2731779

DO - 10.1063/1.2731779

M3 - Article

C2 - 17508792

AN - SCOPUS:34248337493

VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 184107

ER -