Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory.

Autor:	Shimazaki, Tomomi, Tachikawa, Masanori
Předmět:	TIME-dependent density functional theory EXCHANGE interactions (Magnetism) DENSITY functional theory PERMITTIVITY DIELECTRIC materials
Zdroj:	Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-12, 12p
Abstrakt:	This study explores various models of semiconductor dielectric functions, with a specific emphasis on the large wavenumber spectrum and the derivation of the screened exchange interaction. Particularly, we discuss the short-range effect of the screened exchange potential. Our investigation reveals that the short-range effect originating from the high wavenumber spectrum is contingent upon the dielectric constant of the targeted system. To incorporate dielectric-dependent behaviors concerning the short-range aspect into the dielectric density functional theory (DFT) framework, we utilize the local Slater term and the Yukawa-type term, adjusting the ratio between these terms based on the dielectric constant. Additionally, we demonstrate the efficacy of the time-dependent dielectric DFT method in accurately characterizing the electronic structure of excited states in dyes and functional molecules. Several theoretical approaches have incorporated parameters dependent on the system to elucidate short-range exchange interactions. Our theoretical analysis and discussions will be useful for those studies. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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