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most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

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physics.comp-ph2005★ 23 cited

Non-Orthogonal Density Matrix Perturbation Theory

Anders M. N. Niklasson, Valery Weber, Matt Challacombe

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. L…