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Structure of the one‐electron reduced density matrix from the generalized P auli exclusion principle
Author(s) -
Chakraborty Romit,
Mazziotti David A.
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24934
Subject(s) - pauli exclusion principle , atomic orbital , physics , quantum mechanics , electron , density matrix , quantum
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.