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Some specific methods recently proposed for nonadiabatic dynamics

5 Some specific methods recently proposed for nonadiabatic dynamics [Pg.92]

We here introduce a couple of modern theories to treat nonadiabatic transitions, which are somewhat characteristic and contain something to drive us to consider what a nonadiabatic transitions is. These theories are not necessarily tractable or powerful in actual applications though. [Pg.92]

For a given potential energy surface, a nuclear wavefunction in the Bohm formalism is written as [Pg.92]

The equation of motion for A(R,t) is equivalent to the equation of continuity, representing the conservation of the quantum probability. On the [Pg.92]

This suggests that to determine the path solutions in Eq. (4.88), j4(R, t) should be known beforehand. This is a nonlinear process. However, the Bohmian dynamics is known to be a very important reformulation of the Schrodinger equation with respect to the interpretation of quantum mechanics. Much study has been devoted to practical methods to numerically realize the Bohmian dynamics in the context of chemical dynamics (see [48f] and references therein). [Pg.93]




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Dynamic method

Method specificity

Nonadiabatic dynamics

Nonadiabatic method

Recent methods

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