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most citedAccurate and efficient linear scaling DFT calculations with universal applicability

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cond-mat.mtrl-sci2013

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

Laura E. Ratcliff, Peter D. Haynes

A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(…