Nonlinear optical response in solids from time-dependent density-functional theory simulations
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Updated: May 8, 2026

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Published on: May 29, 2018
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
Abstract:
A new method for computing nonlinear susceptibilities of periodic solids is presented. The electronic response and polarization current are obtained from time-dependent Schrödinger equation dynamically coupled to the external electromagnetic field. Solid's polarization resulting from quasi-monochromatic excitation is examined in frequency domain. The higher order susceptibilities are calculated non-perturbatively. The method is illustrated by examples of third harmonic generation in silicon and carbon diamond.
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