Fragment approach to constrained density functional theory calculations using Daubechies wavelets

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Fragment approach to constrained density functional theory calculations using Daubechies wavelets.

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal ...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2015

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.4922378