Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.
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DOI: 10.1021/acs.jctc.2c00142
Abstract: Non-orthogonal localized molecular orbitals (NOLMOs) have been employed as building blocks for the divide-and-conquer (DC) linear scaling method. The NOLMOs are calculated from subsystems and used for constructing the density matrix (DM) of the entire… read more here.
Keywords: divide conquer; localized molecular; linear scaling; approach linear ... See more keywords