Excitonic effects in time-dependent density functional theory from zeros of the density response
نویسندگان
چکیده
We show that the analytic structure of dynamical exchange-correlation (xc) kernels semiconductors and insulators can be sensed in terms its poles, which mark physically relevant frequencies system where counterphase motion discrete collective excitations occurs: If excited, modes counterbalance each other, making exhibit none at all or extremely weak density response. This property employed to construct simple practically approximations xc kernel for time-dependent functional theory (TDDFT). Such have structures, are able reproduce dominant excitonic features absorption spectra monolayer bulk solids, promise high potential future uses efficient real-time calculations with TDDFT.
منابع مشابه
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15 صفحه اولTime-dependent density functional theory.
Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
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ژورنال
عنوان ژورنال: Physical review
سال: 2023
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.107.165118