Density matrix calculation of optical constants from optical to x-ray frequencies

Abstract

We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the need to compute wave-functions explicitly, and yields efficient calculations for frequencies ranging from the IR to hard x-rays, and applicable to arbitrary aperiodic systems. Our approach is illustrated with calculations of optical properties and applications for several materials.

References in corpus (4)

• Yambo: an \textit{ab initio} tool for excited state calculations
• Many-pole model of inelastic losses in x-ray absorption spectra
• Optical to UV spectra and birefringence of SiO${}_2$ and TiO${}_2$: First-principles calculations with excitonic effects
• Ab initio calculations of mean free paths and stopping powers

Cited by in corpus (7)

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• Strong plasmon-phonon splitting and hybridization in 2D materials revealed through a self-energy approach
• Inelastic X-ray scattering from valence electrons near absorption edges of FeTe and TiSe${}_2$
• Time-dependent density functional theory for X-ray near-edge spectroscopy
• Real-space Green's function approach for intrinsic losses in x-ray spectra
• Full spectrum optical constant interface to the Materials Project