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Representable reference density matrices induced by information theory

✍ Scribed by Everett G. Larson

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
858 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A class of reference full density matrices and their reduced density matrices is presented. These density matrices are designed to be of value as references from which to describe and measure the effects of electron correlation in atoms, molecules, and solids. A given reference full density matrix is constructed to contain the least possible information consistent with having the (recognized) symmetry properties of—and reducing to the 1‐matrix of—a given “true” full density matrix (which in a typical application is constructed from a correlated variational wave function). Therefore, the reduced density matrices derived from are representable and depend only upon the 1‐matrix of and the (recognized) symmetry properties of for their construction. Furthermore, the property of containing the least possible information consistent with the given constraints makes these reference density matrices ideally suitable as references from which to describe the electron correlation contained in the “true” full density matrix magnified image.

📜 SIMILAR VOLUMES

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