Excitonic effects in solids described by time-dependent density functional theory

Physical Review Letters 88, 66404 - 4 (2002)

Excitonic effects in solids described by time-dependent density functional theory

L. Rening, V. Olevano, A. Rubio, G. Onida

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel fxc that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting fxc accounts for both self-energy corrections and the electron-hole interaction. It is static, nonlocal, and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the -α/q2 divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.

Additional Information

Download
Preprint - 121.22 KB
Doi
http://dx.doi.org/10.1103/PhysRevLett.88.066404

Related Research Areas