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A minimal model for excitons within time-dependent density-functional theory
minimal model excitons time-dependent density-functional theory
2012/2/21
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the lit...
Electronic structures of one-dimensional poly-fused selenophene radical cations:density functional theory study
fused selenophene conjugated oligomer molecular design DFT PBC
2008/7/10
Hybrid density functional theory (DFT) calculations have been carried out for neutral and
radical cation species of a fused selenophene oligomer, denoted by Se(n), where n represents
the number of s...