1975
DOI: 10.1063/1.430620
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Time-dependent approach to semiclassical dynamics

Abstract: In this paper we develop a new approach to semiclassical dynamics which exploits the fact that extended wavefunctions for heavy particles (or particles in harmonic potentials) may be decomposed into time-dependent wave packets, which spread minimally and which execute classical or nearly classical trajectories. A Gaussian form for the wave packets is assumed and equations of motion are derived for the parameters characterizing the Gaussians. If the potential (which may be nonseparable in many coordinates) is e… Show more

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Cited by 1,579 publications
(967 citation statements)
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“…Dynamics in the excited states is often characterized by motion on different adiabatic surfaces, which are coupled in particular regions. These regions are even more difficult to treat and thus many developments are present in the literature [76][77][78][79][80][81][82]. The González group gives an example of deactivation of 5-bromouracil after UV excitation by using their own development of surface-hopping dynamics to deal with intersystem crossing regions, which are found from multi-reference wave function calculations [83,84].…”
Section: (D) Excited States Reactivitymentioning
confidence: 99%
“…Dynamics in the excited states is often characterized by motion on different adiabatic surfaces, which are coupled in particular regions. These regions are even more difficult to treat and thus many developments are present in the literature [76][77][78][79][80][81][82]. The González group gives an example of deactivation of 5-bromouracil after UV excitation by using their own development of surface-hopping dynamics to deal with intersystem crossing regions, which are found from multi-reference wave function calculations [83,84].…”
Section: (D) Excited States Reactivitymentioning
confidence: 99%
“…A GBF thus corresponds to what is often called a frozen Gaussian wavepacket (GWP). GWPs were introduced by Heller [43] and have the form:…”
Section: Quantum Dynamics Using Gaussian Basis Functionsmentioning
confidence: 99%
“…This fact does not follow from the variational principle but is enforced as in the work of Heller. 44,46,48 Hence, the propagation of the Gaussians is uncoupled, 4 although-in contrast to the independent Gaussian approximation of Sawada et al 32 -the propagation of the expansion coefficients does require communication between the Gaussians [see Eq. (18)].…”
Section: B Quantum Dynamics and Time Correlation Functions In A Clasmentioning
confidence: 99%