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Quantum Crystallography: Projectors and kernel subspaces preserving N-representability

Authors :
Matta, Cherif F.
Massa, Lou
Publication Year :
2021

Abstract

Consider a projector matrix P, representing the first order reduced density matrix in a basis of orthonormal atom-centric basis functions. A mathematical question arises, and that is, how to break P into its natural component kernel projector matrices, while preserving N-representability of P. 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 ensure N-representability of density matrices consistent with X-ray diffraction scattering factors.

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2109.03388
Document Type :
Working Paper