Current-Density Functional Theory of the Response of Solids

Abstract

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply. Time-dependent {\em current}-density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.

5 pages, accepted in PRB

References in corpus (3)

• Excitonic effects in solids described by time-dependent density functional theory
• Berry-phase treatment of the homogeneous electric field perturbation in insulators
• Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel

Cited by in corpus (22)

• Time-dependent density functional theory: Past, present, and future
• Time-dependent quantum transport: A practical scheme using density functional theory
• Undoing static correlation: Long-range charge transfer in time-dependent density functional theory
• Density functional calculations of nanoscale conductance
• A brief compendium of time-dependent density-functional theory
• Mapping from current densities to vector potentials in time-dependent current-density functional theory
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• Electrons as probes of dynamics in molecules and clusters : a contribution from Time Dependent Density Functional Theory
• Real-time exciton dynamics with time-dependent density-functional theory
• Dynamic of Single Molecules in Collective Light-Matter States from First Principles
• Time-dependent density-functional theory for real-time electronic dynamics on material surfaces
• Propagation of maximally localized Wannier functions in real-time TDDFT
• Time-dependent density-functional theory for ultrafast interband excitations
• Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory
• On the non-V-representability of currents in time-dependent many particle systems
• Exact Density-Functionals with Initial-State Dependence and Memory
• Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas
• Coupled Maxwell and Time-Dependent Orbital Free Density Functional Calculations
• Density functional description of Coulomb blockade: Adiabatic or dynamic exchange-correlation?
• Time-Dependent Quasiparticle Current Density Functional Theory of X-Ray Nonlinear Response Functions
• Non-linear response in extended systems: a real-time approach
• The Role of Exact Conditions in TDDFT