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most citedAccurate and efficient linear scaling DFT calculations with universal applicability

201 citations · 860 across the 19 of their papers we have counts for

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cond-mat.mtrl-sci2011★ 54 cited

Calculating optical absorption spectra for large systems using linear-scaling density-functional theory

Laura E. Ratcliff, Nicholas D. M. Hine, Peter D. Haynes

A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of locali…