Berlin 2015 – wissenschaftliches Programm

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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale

SYME 6: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale V

SYME 6.7: Vortrag

Donnerstag, 19. März 2015, 12:15–12:30, MA 004

Efficient exchange-correlation kernels for the description of excitonic effects in solids — •Santiago Rigamonti^1,4, Silvana Botti^2,4, Valérie Veniard^3,4, Claudia Draxl^1,4, Lucia Reining^3,4, and Francesco Sottile^3,4 — ¹Physics Department, Humboldt-Universität zu Berlin, Germany — ²Friedrich-Schiller Universität Jena, Institut für Festkörpertheorie und -optik — ³Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, F-91128 Palaiseau, France — ⁴European Theoretical Spectroscopy Facility (ETSF)

One of the major challenges for time-dependent density-functional theory is the accurate and efficient description of excitonic effects in solids, captured by the exchange-correlation (xc) kernel. In a recent empirical approach, the so-called "bootstrap" kernel has been proposed. Due to its high efficiency and some promising results [1] it appeared indeed interesting. In this work, we find a physically motivated derivation for it, opening the way to understand its weaknesses and to propose a new xc kernel. Our kernel is both simpler and more reliable, as confirmed by our numerical results [2]. We also propose a simple method to estimate exciton binding energies from the dielectric functions computed in the random-phase approximation alone. This method makes the approach accessible to a wide range of scientists.

[1] S. Sharma, J. K. Dewhurst, A. Sanna, and E. K. U. Gross, Phys. Rev. Lett. 107, 186401 (2011).

[2] S. Rigamonti, S. Botti, V. Veniard, C. Draxl, L. Reining, and F. Sottile, submitted.