most citedLinear scaling DFT calculations for large Tungsten systems using an optimized local basis

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cond-mat.mtrl-sci2017★ 35 cited

Linear scaling DFT calculations for large Tungsten systems using an optimized local basis

Stephan Mohr, Marc Eixarch, Maximilian Amsler +2

Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long ti…