ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We examine and compare ways of dividing into subspaces the space whose elements are density matrices or other operators for the class of model problems defined by a finite one-particle basis set. One method of decomposition makes the significance of the subspaces apparent. We show that this decomposition is also complete, in the group-theoretic sense, for the group of unitary transformations of the set of one-electron basis functions. The irreducible subspaces are labeled by particle number and by an additional integer we call the reduction index. For spaces of particle-number-conserving operators, all subspaces with the same reduction index are isomorphic, and an analogous isomorphism exists for non-particle-number-conserving cases. The general linear group also plays a key role, and we introduce the term “canonical superoperators” to characterize those superoperators which commute with this group. When an appropriate basis set is chosen for the matrix spaces, the supermatrices corresponding to these superoperators have a particularly simple form: a block structure with the only nonzero blocks being multiples of unit matrices. The superoperators of interest can be constructed in terms of two operators, \documentclass{article}\pagestyle{empty}\begin{document}$ \hat \Lambda _ \pm $\end{document}, and these two have been expressed simply in terms of creation and annihilation operators. When only real orthogonal transformations of the basis are considered, a further decomposition is possible. We have introduced superoperators associated with this decomposition.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300202
Permalink
