Issue 37, 2010

Calculation of local spins for correlated wave functions

Abstract

The recent formula for decomposing the expectation value 〈Ŝ2〉 of the total spin operator for general (correlated) wave functions has been rewritten in terms of the cumulant and is realized numerically for the first time. The results confirm its conformity with the physical expectations.

Graphical abstract: Calculation of local spins for correlated wave functions

Article information

Article type
Paper
Submitted
17 Mar 2010
Accepted
05 Jun 2010
First published
02 Aug 2010

Phys. Chem. Chem. Phys., 2010,12, 11308-11314

Calculation of local spins for correlated wave functions

I. Mayer and E. Matito, Phys. Chem. Chem. Phys., 2010, 12, 11308 DOI: 10.1039/C004427J

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