Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory

Abstract : In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic polarization P as key quantities. We show that a simple local function of P already captures long-range correlation in linear and nonlinear optical response functions. Specifically, after detailing the numerical implementation, we examine the optical absorption, the second-and third-harmonic generation of bulk Si, GaAs, AlAs and CdTe at different level of approximation. We highlight links with ultranonlocal exchange-correlation functional approximations proposed within linear response time-dependent density functional theory framework.
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M Grüning, D Sangalli, Claudio Attaccalite. Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory. Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, 94, pp.035149. ⟨https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.035149⟩. ⟨10.1103/PhysRevB.94.035149⟩. ⟨hal-01320532⟩

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