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

Article

关键词: INTERBAND CRITICAL-POINTS;    TEMPERATURE-DEPENDENCE;    2ND-HARMONIC GENERATION;    3RD-HARMONIC GENERATION;    EXCHANGE;    SYSTEMS;    PSEUDOPOTENTIALS;    SEMICONDUCTOR;    EXCITATIONS;    DISPERSION;   

DOI  :  10.1103/PhysRevB.94.035149

来源: SCIE

【 摘 要 】

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 levels of approximation. We highlight links with ultranonlocal exchangecorrelation functional approximations proposed within a linear response time-dependent density functional theory framework.

【 授权许可】

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