Time-dependent density-functional theory for ultrafast interband excitations

Abstract

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the time-dependent Kohn-Sham equation, is derived. From this we obtain a TDDFT version of the semiconductor Bloch equations, where the electronic many-body effects are taken into account in principle exactly. As an example, we study the optical response of a three-dimensional two-band insulator to an external short-time pulsed laser field. We show that the optical absorption spectrum acquires excitonic features when the exchange-correlation potential contains a $1/q^2$ Coulomb singularity. A qualitative comparison of the TDDFT optical absorption spectra with the corresponding results obtained within the Hartree-Fock approximation is made.

References in corpus (9)

• Excitonic effects in solids described by time-dependent density functional theory
• Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
• Current-Density Functional Theory of the Response of Solids
• Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
• Real-time electron dynamics with exact-exchange time-dependent density-functional theory
• Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
• Coherent control of intersubband optical bistability in quantum wells
• Beyond time-dependent exact-exchange: the need for long-range correlation
• Quasiparticle Density-Matrix Representation of Nonlinear TDDFT Response Functions

Cited by in corpus (11)

• Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
• Direct calculation of exciton binding energies with time-dependent density-functional theory
• Time-dependent density-functional approach for exciton binding energies
• A minimal model for excitons within time-dependent density-functional theory
• Photoionization and transient Wannier-Stark ladder in silicon: First principle simulations versus Keldysh theory
• Anisotropic Excitons and their Contributions to Shift Current Transients in Bulk GaAs
• Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
• Time-dependent density-matrix functional theory for biexcitonic phenomena
• Time-dependent density-functional theory of exciton-exciton correlations in the nonlinear optical response
• Analytical approach to semiconductor Bloch equations
• Time-dependent density-matrix functional theory for trion excitations: application to monolayer MoS2