Abstract
AbstractConsider a projector matrixP, representing the first order reduced density matrixin a basis of orthonormal atom‐centric basis functions. A mathematical question arises, and that is, how to breakPinto its natural component kernel projector matrices, while preservingN‐representability of. The answer relies upon 2‐projector triple products,P′jPP′j. The triple product solutions, applicable within the quantum crystallography of large molecules, are determined by a new form of the Clinton equations, which—in their original form—have long been used to ensureN‐representability of density matrices consistent with X‐ray diffraction scattering factors. As such, the goal of this paper is to outline a possible pathway for the application of quantum crystallography to crystals of large molecular systems.
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