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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-sci2014★ 161 cited

Daubechies Wavelets for Linear Scaling Density Functional Theory

Stephan Mohr, Laura E. Ratcliff, Paul Boulanger +4

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented…