Quantum Crystallography N-Representability

TL;DR

This paper discusses quantum crystallography, a field combining crystallography and quantum mechanics, focusing on N-representability of density matrices via Clinton equations for small and large systems.

Contribution

It explores the application of Clinton equations to achieve N-representable density matrices in quantum crystallography, highlighting differences for small and large systems.

Findings

Clinton equations ensure N-representability in quantum crystallography.

Quantum mechanics can be derived from X-ray data for small systems.

Quantum mechanics can be integrated into large systems through these methods.

Abstract

Linus Pauling contributions span structural biology, chemistry in its broadest definition, quantum mechanical theory, valence bond theory, and even nuclear physics. A principal tool developed and used by Pauling is Xray, and electron, diffraction. One possible extension of the Pauling oeuvre could be the marriage of crystallography and quantum mechanics. Such an effort dates back to the sixties and has now flourished into an entire subfield termed quantum crystallography. Quantum crystallography could be achieved through the application of Clinton equations to yield N-representable density matrices consistent with experimental data. The implementation of the Clinton equations is qualitatively different for small and for large systems. For a small system, quantum mechanics is extracted from Xray data while for a large system, the quantum mechanics is injected into the system. In both cases, Nrepresentability is imposed by the use of the Clinton equations.