Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory
arXiv:1012.4502 · doi:10.1063/1.3558738
Abstract
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of parameters met in experimental conditions has so far delayed its extensive use in inhomogeneous systems. On the other side, in many-body perturbation theory (MBPT) accurate approximations are available, but at a price of a higher computational cost. In the present work the possibility of combining the advantages of both approaches is exploited. In this way an exact equation for the exchange-correlation kernel of TDCDFT is obtained, which opens the way for a systematic improvement of the approximations adopted in practical applications. Finally, an approximate kernel for an efficient calculation of spectra of solids and molecular conductances is suggested and its validity discussed.
References in corpus (15)
- Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
- Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
- Conserving Approximations in Time-Dependent Density Functional Theory
- Incompleteness of the Landauer Formula for Electronic Transport
- Efficient ab initio calculations of bound and continuum excitons
- Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
- Transforming nonlocality into frequency dependence: a shortcut to spectroscopy
- Excitonic effects in time-dependent density-functional theory: An analytically solvable model
- Beyond time-dependent exact-exchange: the need for long-range correlation
- Treatment of electron viscosity in quantum conductance
- An improved exchange-correlation potential for polarizability and dissociation in DFT
- Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas
- Anti-adiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas
- Reply to Comment on "Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems"
- On the relation between the scalar and tensor exchange-correlation kernels of the time-dependent density-functional theory