Quantum Crystallography:N‐Representability Big and Small**
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 X‐ray (and electron) diffraction. One possible extension of Pauling's 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 yieldN‐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 isextractedfrom X‐ray data while for a large system, the quantum mechanics isinjectedinto the system. In both cases,N‐representability is imposed by the use of the Clinton equations.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 07, 2021
- Source ID
- 10.1002/ijch.202100108
Entities
People
- Chérif F Matta
- Lou Massa
- Lulu Huang
Organizations
- City University of New York
- Dalhousie University
- Hunter College
- Laval University
- Mount Saint Vincent University
- Saint Mary's University
- United States Naval Research Laboratory