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A combined approach of first-principles density-functional calculations andthe systematic cluster-expansion scheme is presented. The dipole, quadrupole,and Coulomb matrix elements obtained from ab initio calculations are used as aninput to the microscopic many-body theory of the excitonic optical response. Todemonstrate the hybrid approach for a nontrivial semiconductor system, thenear-bandgap excitonic optical absorption of rutile TiO2 is computed.Comparison with experiments yields strong evidence that the observednear-bandgap features are due to a dipole-forbidden but quadrupole-allowed1s-exciton state.

Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO2