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research article

On Hagedorn wavepackets associated with different Gaussians

Vanicek, Jiri  
•
Zhang, Zhan Tong  
February 24, 2025
Journal of Physics A: Mathematical and Theoretical

Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by superpositions of Hagedorn functions have been successfully used to solve the time-dependent Schrödinger equation exactly in harmonic systems and variationally in anharmonic systems. To evaluate typical observables, such as position or kinetic energy, it is sufficient to consider orthonormal Hagedorn functions with a single Gaussian center. Instead, we derive various relations between Hagedorn bases associated with different Gaussians, including their overlaps, which are necessary for evaluating quantities nonlocal in time, such as the time correlation functions needed for computing spectra. First, we use the Bogoliubov transformation to obtain the commutation relations between the ladder operators associated with different Gaussians. Then, instead of using numerical quadrature, we employ these commutation relations to derive exact recurrence relations for the overlap integrals between Hagedorn functions with different Gaussian centers. Finally, we present numerical experiments that demonstrate the accuracy and efficiency of * Author to whom any correspondence should be addressed.

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Type
research article
DOI
10.1088/1751-8121/adb083
Author(s)
Vanicek, Jiri  

EPFL

Zhang, Zhan Tong  

EPFL

Date Issued

2025-02-24

Publisher

IOP Publishing

Published in
Journal of Physics A: Mathematical and Theoretical
Volume

58

Article Number

085303

Start page

1

End page

27

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPT  
FunderFunding(s)Grant NumberGrant URL

Horizon 2020 Framework Programme

Unraveling molecular quantum dynamics with accelerated ab initio algorithms

683069

https://cordis.europa.eu/project/id/683069
RelationRelated workURL/DOI

IsSupplementedBy

Supplementary data for On Hagedorn wavepackets associated with different Gaussians

https://zenodo.org/records/14332258
Available on Infoscience
February 25, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/247153
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