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.

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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