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research article

Sampling strategies for the Herman-Kluk propagator of the wavefunction

Kroeninger, Fabian  
•
Lasser, Caroline
•
Vanicek, Jiri J. L.  
March 23, 2023
Frontiers In Physics

When the semiclassical Herman-Kluk propagator is used for evaluating quantum-mechanical observables or time-correlation functions, the initial conditions for the guiding trajectories are typically sampled from the Husimi density. Here, we employ this propagator to evolve the wavefunction itself. We investigate two grid-free strategies for the initial sampling of the Herman-Kluk propagator applied to the wavefunction and validate the resulting time-dependent wavefunctions evolved in harmonic and anharmonic potentials. In particular, we consider Monte Carlo quadratures based either on the initial Husimi density or on its square root as possible and most natural sampling densities. We prove analytical convergence error estimates and validate them with numerical experiments on the harmonic oscillator and on a series of Morse potentials with increasing anharmonicity. In all cases, sampling from the square root of Husimi density leads to faster convergence of the wavefunction.

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Type
research article
DOI
10.3389/fphy.2023.1106324
Web of Science ID

WOS:000964588200001

Author(s)
Kroeninger, Fabian  
Lasser, Caroline
Vanicek, Jiri J. L.  
Date Issued

2023-03-23

Published in
Frontiers In Physics
Volume

11

Article Number

1106324

Subjects

Physics, Multidisciplinary

•

Physics

•

quantum propagator

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time-dependent semiclassical approximation

•

highly oscillatory integral

•

statistical convergence of monte carlo methods

•

mesh-free discretization

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initial-value representation

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molecular-dynamics

•

semiclassical dynamics

•

quantum dynamics

•

path-integration

•

derivation

•

photodissociation

•

approximation

•

wavepackets

•

operators

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPT  
Available on Infoscience
April 24, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197072
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