TITLE

Identities, perturbative expansions, and recursion relations for mapping operators, effective Hamiltonians, and effective operators

AUTHOR(S)
Hurtubise, Vincent
PUB. DATE
July 1993
SOURCE
Journal of Chemical Physics;7/1/1993, Vol. 99 Issue 1, p265
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We derive perturbation expansions for the mapping operators (k,l) that transform a full Hilbert space time-independent Hamiltonian H and operator A into, respectively, a finite (multidimensional) space effective Hamiltonian h and effective operator a. The eigenvalues of h are identical to some of those of H, and a produces exact matrix elements of A for the corresponding states. Our derivations are substantially both more general and simpler than most literature ones and yield simple linear recursive expressions for k and l. Both these mapping solutions and new identities involving h, a, k, and l straightforwardly produce new recursive relations for h and the first known recursive a expressions. We apply our results to the Bloch, Kato, and all norm-preserving formalisms, including the canonical one. The new h and a identities are also shown to be suitable for iterative and multireference coupled cluster approaches.
ACCESSION #
7616479

 

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