A semiclasical justification for the use of non-spreading wavepackets in dynamics calculations

Herman, Michael F.; Kluk, E.

doi:10.1016/0301-0104(84)80039-7

Cited by 773 publications

(669 citation statements)

References 16 publications

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“…However, at present, applications of this method can be made only in a very restricted collective space and mostly along the adiabatic potential energy surface. Here, we employ a stochastic approach, which is much simpler than the generator coordinate method, and is based on the fact that initial state fluctuations (quantal and thermal) dominate the fluctuation dynamics at low energies [8,9]. This idea has been proposed nearly 30 years ago by Esbensen et al in a macroscopic model of nuclear reactions [10,11], and more recently tested in heavy-ion fusion reactions [12].…”

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confidence: 99%

Symmetry breaking and fluctuations within stochastic mean-field dynamics: Importance of initial quantum fluctuations

2012

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Dynamics of spontaneous symmetry breaking and fluctuations in the Lipkin-Meshkov-Glick model are investigated in a stochastic mean-field approach. Different from the standard mean-field, in the stochastic approach, initial state fluctuations, are incorporated. In weak coupling, the approach perfectly reproduces the exact quantal dynamics. On the other hand, for increasing coupling strength, above the symmetry breaking threshold, the approach provides description of gross properties (i.e. time averaged behavior) of the exact quantal evolution.

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confidence: 99%

Symmetry breaking and fluctuations within stochastic mean-field dynamics: Importance of initial quantum fluctuations

2012

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“…However, the frozen Gaussian propagator is not local, implementing it on the fly is hampered by the need to evaluate a ͑nonlocal͒ coherent state average of the potential. In contrast, the Herman-Kluk ͑HK͒ semiclassical initial value representation ͑SCIVR͒ frozen Gaussian propagator 17 is local and is also useful for the computation of vibronic spectra, in particular, when it is enhanced with cellularization or filtering techniques. 18,19 In this communication we report the first on-the-fly semiclassical computation for a vibronic absorption spectrum.…”

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confidence: 99%

Semiclassical on-the-fly computation of the S→S1 absorption spectrum of formaldehyde

Tatchen

Pollak

2009

The Journal of Chemical Physics

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The anharmonic S0→S1 vibronic absorption spectrum of the formaldehyde molecule is computed on the fly using semiclassical dynamics. This first example of an on-the-fly semiclassical computation of a vibronic spectrum was achieved using a unit prefactor modified frozen Gaussian semiclassical propagator for the excited state. A sample of 6000 trajectories sufficed for obtaining a converged spectrum, which is in reasonable agreement with experiment. Similar agreement is not obtained when using a harmonic approximation for the spectrum, demonstrating the need for a full anharmonic computation. This first example provides a resolution of ∼100 cm−1. Potential ways of improving the methodology and obtaining higher resolution and accuracy are discussed.

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“…Note that such a classical mapping is a known technique to simulate quantum objects and might even be exact in some cases [10,11].…”

Section: From Densities To Observables: Ehrenfest Formulation Of the mentioning

confidence: 99%

Large amplitude motion with a stochastic mean-field approach

Lacroix

Ayık

Yilmaz

et al. 2012

EPJ Web of Conferences

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Abstract. In the stochastic mean-field approach, an ensemble of initial conditions is considered to incorporate correlations beyond the mean-field. Then each starting point is propagated separately using the Time-Dependent Hartree-Fock equation of motion. This approach provides a rather simple tool to better describe fluctuations compared to the standard TDHF. Several illustrations are presented showing that this theory can be rather effective to treat the dynamics close to a quantum phase transition. Applications to fusion and transfer reactions demonstrate the great improvement in the description of mass dispersion.

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A semiclasical justification for the use of non-spreading wavepackets in dynamics calculations

Cited by 773 publications

References 16 publications

Symmetry breaking and fluctuations within stochastic mean-field dynamics: Importance of initial quantum fluctuations

Symmetry breaking and fluctuations within stochastic mean-field dynamics: Importance of initial quantum fluctuations

Semiclassical on-the-fly computation of the S→S1 absorption spectrum of formaldehyde

Large amplitude motion with a stochastic mean-field approach

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