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R. Stubner

Publications and source records attributed to R. Stubner.

3 recordsLinked to original sources

Excitonic effects in time-dependent density-functional theory: An analytically solvable model

We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a diagrammatic representation for f_xc, we express its excitonic part f_xc^Ex in terms of the effective vertex function Lambda. The latter fulfills an integral equation which thereby establishes the exact correspondence between TDDFT and the standard many-body approach based on Bethe-Salpeter equation (BSE).The diagrammatic structure of the kernel in the equation for Lambda suggests the possibility of strong cancellation effects. Should the cancellation take place, already the first-order approximation to f_xc^Ex is sufficient. A potential advantage of TDDFT over the many-body BSE method is thus dependent on the efficiency of the above-quoted cancellation. We explicitly verify this for an analytically solvable two-dimensional two-band model. The calculations confirm that the low-order f_xc^Ex perfectly describes the bound exciton as well as the excitonic effects in the continuous spectrum in a wide range of the electron--hole coupling strength.

cond-mat.other

Many-body Diagrammatic Expansion for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory

A diagrammatic expansion for the dynamic exchange-correlation kernel f_xc of time dependent density functional theory is formulated. It is shown that f_xc has no singularities at Kohn-Sham transition energies in every order of the perturbation theory. However, it may diverge with the system size in extended systems. This signifies that any approximate perturbative substitute for f_xc requires a consistent perturbative treatment of the equation for the response function to avoid uncontrollable errors in the many-body corrections to excitations energies.

cond-mat

Generalization of k.p theory for periodic perturbations

We extend standard k.p theory to take into account periodic perturbations which are rapidly oscillating with a wavelength of a few lattice constants. Our general formalism allows us to explicitly consider the Bragg reflections due to the perturbation-induced periodicity. As an example we calculate the effective masses in the lowest two conduction bands of spontaneously ordered GaInP_2 as a function of the degree of ordering. Comparison of our results for the lowest conduction band to available experimental data and to first principle calculations shows good agreement.

cond-mat