Multicomponent density-functional theory for electrons and nuclei
By T. Kreibich, R. Leeuwen, E.K.U.Gross. 2006
192 citations recorded by the source corpus.
We present a general multicomponent density-functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which our theory is formulated are the nuclear N-body density and the electron density expressed in coordinates referring to the nuclear framework. For these two densities, coupled KohnSham equations are derived, and the electron-nuclear correlation functional is analyzed in detail. The formalism is tested on the hydrogen molecule H2 and its positive ion H2 , using several approximations for the electron-nuclear correlation functional.
Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/55f320bb18beb93706946b4fb791d1aa11315418
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In Atomic and Molecular Physics, and Optics
In Physical and Theoretical Chemistry
Citations in the corpus
- A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, background): “of Kreibich and Gross [252] to include nuclear motion.”
- Electron-phonon interactions from first principles (2016, methodology): “We note incidentally that, strictly speaking, the Born-Oppenheimer approximation does not need to be invoked were one to use the generalization of DFT to multicomponent systems introduced by Kreibich and Gross (2001) and Kreibich et al. (2008).”