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Exact factorization-based density functional theory of electron-phonon systems | | Ryan Requist
; C. R. Proetto
; E. K. U. Gross
; | | Date: |
22 Jan 2019 | | Abstract: | Density functional theory is generalized to incorporate electron-phonon
coupling. Kohn-Sham equations yielding the electronic density
$n_U(mathbf{r})$, a conditional probability density depending parametrically
on the set of phonon normal mode amplitudes $U={U_{mathbf{q}lambda}}$, are
coupled to the nuclear Schr"odinger equation of the exact factorization
scheme. It is shown that a nonzero Berry curvature on nuclear configuration
space affects the phonon modes. An orbital-dependent functional approximation
for the nonadiabatic exchange-correlation energy reproduces the leading-order
nonadiabatic electron-phonon-induced band structure renormalization in the
Fr"ohlich model. | | Source: | arXiv, 1901.7523 | | Services: | Forum | Review | PDF | Favorites | |
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