Accurate optical spectra of solids from pure time-dependent density-functional theory - Archive ouverte HAL
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2020

Accurate optical spectra of solids from pure time-dependent density-functional theory

Résumé

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to experiment. No empirical information nor a theory beyond Kohn-Sham density-functional theory, such as GW, is invoked to correct the Kohn-Sham gap. Our approach relies on the link between the exchange-correlation kernel of time-dependent density functional theory and the derivative discontinuity of ground-state density-functional theory. We show explicitly how to relate these two quantities. We illustrate the accuracy and simplicity of our approach by applying it to a semiconductor and a wide-gap insulator.

Dates et versions

hal-02367294 , version 1 (17-11-2019)

Identifiants

Citer

Sarah Cavo, Arjan Berger, Pina Romaniello. Accurate optical spectra of solids from pure time-dependent density-functional theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, 101 (11), pp.115109. ⟨10.1103/PhysRevB.101.115109⟩. ⟨hal-02367294⟩
102 Consultations
0 Téléchargements

Altmetric

Partager

More