Structure of the one‐electron reduced density matrix from the generalized Pauli exclusion principle
Abstract
The Pauli exclusion principle requires that the occupations of the orbitals lie between zero and one. These Pauli conditions hold for one‐electron reduced density matrices (1‐RDMs) from both open and closed quantum systems. More than 40 years ago, it was recognized that there are additional conditions on the 1‐RDM for closed quantum systems. In this review, we discuss the structure of the 1‐RDM from the generalized Pauli exclusion principle in many‐electron atoms and molecules and the violation of the generalized Pauli principle as a sufficient condition for the openness of a many‐electron quantum system. © 2015 Wiley Periodicals, Inc.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 15, 2015
- Source ID
- 10.1002/qua.24934
Entities
People
- David A Mazziotti
- Romit Chakraborty
Organizations
- Army Research Office
- National Science Foundation