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O: Fachverband Oberflächenphysik

O 10: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods II

O 10.6: Talk

Monday, March 18, 2024, 16:15–16:30, HE 101

Third-order susceptibility of crystalline materials from time-dependent density functional theory — •Xiao Chen — ZGH,RUB,Bochum,Germany

We use real-space real-time time-dependent density functional theory to investigate the non-linear properties of centrosymmetric crystals. We perform calculations varying laser intensities and extract non-linear coefficients, such as the Kerr coefficient, the two-photon absorption and the third-order susceptibility. In semiconductors such as diamond, we investigate nonlinear properties at different laser frequencies. In metals such as gold, we investigate the effect of different laser pulse durations. The results compare well with experimental reference data.

Keywords: TDDFT; third-order susceptibility; nonlinearity