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Electron-nuclear coupling in time-dependent multicomponent density functional theory

By Olena O. Butriy


In this thesis we developed the time-dependent version of the multicomponent density functional approach to treat time-dependent electron-nuclear systems. The method enables to describe the electron-nuclear coupling fully quantum mechanically. No Born-Oppenheimer approximation is involved in the approach. The multicomponent density functional theory is formulated for an electron-nuclear system in the body-fixed coordinate frame attached to the nuclei. It allows us to describe properly the internal properties of the system.

Topics: Vibronische koppeling, Density function, theory, Kwantumchemie, Potentiaalfuncties, Twee-deeltjes-sys; Born-Oppenheimer theorie; Proefschriften (vorm); kwantumchemie, chemische binding
Year: 2008
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