Parameter-free calculation of response functions in time-dependent density-functional theory
Title | Parameter-free calculation of response functions in time-dependent density-functional theory |
Publication Type | Palaiseau Article |
Acknowledgements | None |
Author Address | Sottile, F (Reprint Author), Ecole Polytech, Solides Irradies Lab, DSM, CEA,CNRS,UMR 7642, F-91128 Palaiseau, France. Ecole Polytech, Solides Irradies Lab, DSM, CEA,CNRS,UMR 7642, F-91128 Palaiseau, France. |
DOI | 10.1103/PhysRevLett.91.056402 |
Sottile, F, Olevano, V, Reining, L | |
Publisher | AMERICAN PHYSICAL SOC |
Year of Publication | 2003 |
Journal | Phys. Rev. Lett. |
Volume | 91 |
Type of Work | Article |
URL | http://dx.doi.org/10.1103/PhysRevLett.91.056402 |
Keywords | paper, TDDFT |
Pagination | 056402 |
Abstract | We have established and implemented a fully ab initio method which allows one to calculate optical absorption spectra, including excitonic effects, without solving the cumbersome Bethe-Salpeter equation, but obtaining results of the same precision. This breakthrough has been achieved in the framework of time-dependent density-functional theory, using new exchange-correlation kernels f(xc) that are free of any empirical parameter. We show that the same excitonic effects in the optical spectra can be reproduced through different f(xc)'s, ranging from frequency-dependent ones to a static one, by varying the kernel's spatial degrees of freedom. This indicates that the key quantity is not f(xc), but f(xc) combined with a response function. We present results for the optical absorption of bulk Si and SiC in good agreement with experiment, almost indistinguishable from those of the Bethe-Salpeter approach. |