Excitonic effects in time-dependent density functional theory from zeros of the density response

Abstract

We show that the analytic structure of the dynamical xc kernels of semiconductors and insulators can be sensed in terms of its poles which mark physically relevant frequencies of the system where the counter-phase motion of discrete collective excitations occurs: if excited, the collective modes counterbalance each other, making the system to exhibit none at all or extremely weak density response. This property can be employed to construct simple and practically relevant approximations of the dynamical xc kernel for time-dependent density functional theory (TDDFT). Such kernels have simple analytic structure, are able to reproduce dominant excitonic features of the absorption spectra of monolayer semiconductors and bulk solids, and promise high potential for future uses in efficient real-time calculations with TDDFT.

arXiv comment10 pages, 4 figures

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Cited by in corpus (3)

• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
• Retrieval of fundamental material parameters of monolayer transition metal dichalcogenides from experimental exciton energies: An analytical approach