Wigner-Seitz truncation in pure and hybrid TDDFT reveals persistent technical difficulties handling the long-range Coulomb singularity, indicating need for better electron-hole interaction descriptions.
However, in comparison with TDDFT, the q = G =0 term for the c = c′ and v = v′ matrix elements now diverges as 1 /02
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Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
Wigner-Seitz truncation in pure and hybrid TDDFT reveals persistent technical difficulties handling the long-range Coulomb singularity, indicating need for better electron-hole interaction descriptions.