Exact factorization-based density functional theory of electron-phonon systems

Abstract

Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode amplitudes $U=\{U_{\mathbf{q}\lambda }\}$, is coupled to the nuclear Schrödinger equation of the exact factorization method. The phonon modes are defined from the harmonic expansion of the nuclear Schrödinger equation. A nonzero Berry curvature on nuclear configuration space affects the phonon modes, showing that the potential energy surface alone is generally not sufficient to define the phonons. An orbital-dependent functional approximation for the non\-adiabatic exchange-correlation energy reproduces the leading-order nonadiabatic electron-phonon-induced band structure renormalization in the Fröhlich model.

References in corpus (14)

• Non-adiabatic Kohn-anomaly in a doped graphene monolayer
• Optical Phonons in Carbon Nanotubes: Kohn Anomalies, Peierls Distortions and Dynamic Effects
• Topological Nature of the Phonon Hall Effect
• Velocity Renormalization and Carrier Lifetime in Graphene from Electron-Phonon Interaction
• Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
• Temperature effects in the band structure of topological insulators
• Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory
• Temperature-induced topological phase transitions: promoted vs. suppressed non-trivial topology
• Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
• Asymptotic analysis of the Berry curvature in the $E\otimes e$ Jahn-Teller model
• Pressure effects on the unconventional superconductivity of the noncentrosymmetric LaNiC2
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Electron-phonon coupling and two-band superconductivity of Al- and C-doped MgB2
• Raman evidence for nonadiabatic effects in optical phonon self-energies of transition metals