Journal
PHYSICAL REVIEW B
Volume 87, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.195204
Keywords
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Funding
- National Science Foundation [DMR-1005651]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1005651] Funding Source: National Science Foundation
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Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard exchange-correlation (xc) functionals lack the proper long-range behavior. Furthermore, optical spectra of bulk solids calculated with TDDFT often lack the required resolution to distinguish discrete, weakly bound excitons from the continuum. We adapt the Casida equation formalism for molecular excitations to periodic solids, which allows us to obtain exciton binding energies directly. We calculate exciton binding energies for both small-and large-gap semiconductors and insulators, study the recently proposed bootstrap xc kernel [S. Sharma et al., Phys. Rev. Lett. 107, 186401 (2011)], and extend the formalism to triplet excitons.
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