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Quantum Crystallography: Projectors and kernel subspaces preserving N-representability
- 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.
- Subjects :
- Quantum Physics
Quantitative Biology - Biomolecules
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2109.03388
- Document Type :
- Working Paper