Many-Body Approach to Electronic Excitations: Concepts and Applications

Ryo Maezono

Gabriele Riva, Théodore Fischer, Stefano Paggi +2 more

Recently we proposed a multichannel Dyson equation, in which we coupled the one- and the three-body Green's functions, to model photoemission spectra. In this work we extend this concept to higher-order Green's functions and to other spectroscopies. We show the general structure of the equations and how one can systematically approximate the corresponding multichannel self-energy. As a particular case, we focus on the coupling of the two-body and the four-body Green's functions in the electron-hole channel to describe neutral excitations. This formulation allows for the description of important many-body effects, such as biexcitons, in a natural way. We illustrate our approach by applying it to a two-level model system, which, in a one-particle picture, exhibits single and double excitations. Our method can correctly describe both kinds of excitation, unlike standard approaches, and in good agreement with the exact results.

R. M. Dreizler

Göran Grimvall, O. Gunnarsson

The system of coupled oscillators forms a very simple many-body system that can be treated exactly within elementary quantum mechanics. This system is used to introduce important many-body concepts, such as spectral function, propagator or Green function, sum rule, and elementary excitation. These concepts are briefly discussed for the real system of conduction electrons interacting with lattice vibrations.

Meichun Huang

The most of the experimental measurable quantities in many-body electron system, such as the optical absorption, luminescent spectra and exciton effect, are related to the excitation states description. The density functional theory with local density approximation (DFT-LDA) as a ground state theory, i.e. the solutions based on the Kohn-Sham equation is a powerful tool for studying the ground state properties in many-particle systems. However, the first principles computation of excited states is more complexity than ground-state calculations. A key problem is that the exchange-correlation interaction in excited states is differ from the ground-states. In recent years, nevertheless, several electronic-excitation theories have been developed. The most important theoretical and computational method include the many-body perturbation theory which is based on the quasi-particle concept and the Green function equation, the time-dependent DFT and the Bethe-Salpeter equation for describing the electron-hole interaction. Among them the central ingredient is an electron's self-energy operator Σ that describes the exchange correlation effect beyond Hartree approximation. The implementations of the above theories are unavoidable to introduce some of approximations. A good approximation for Σ is the GW approach by Hedin. It is shown from computation simulations for many real condensed matter systems that the GW approach is a successful method for electronic-excitation problems. Another effective method for excited-states is so-called screen-exchange local-density approximation (sX-LDA). It is a combination of LDA and Hartree-Fock (HF)theory, in which the intrinsic local screen-exchange interaction has been replaced by a non-local one and a generalized Kohn-Sham equation (GKS) is given. Based on a PWscf package, the sX-LDA-PWscf method has been tested and indicates that an available approach for treating band-gap problem in semiconductors. In this paper, the many-body theories for the excitation process, its development and signification are reviewed. The relation and differences consist in different theoretical methods are discussed. On the based of above discussions, the applications of many-body theory to the band-band transition (band-gap underestimation problem) and exciton effect in semiconductors are presented.

Robert van Leeuwen