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International Journal of Quantum Chemistry

Characteristic operators and unitarily invariant decomposition of hermitian operators

Auchin Tang, Hong Guo

Published Jan 1, 1983• 38 citations
Publisher

Abstract

Abstract A set of characteristic operators {F } is proposed for performing the decomposition of p‐particle Hermitian operators {Dp} to constitute irreducible components {D } of the unitary group D = F Dp, q = 0,1,2,…,p. For a deeper expolration of the properties of the characteristic operators, a few theorems are presented. As an illustration, the expected values for symmetric p‐particle Hermitian operators are obtained as a number of terms having invariant group‐theoretical meaning.

DOI
10.1002/qua.560230120

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Abstract A set of characteristic operators {F } is proposed for performing the decomposition of p‐particle Hermitian operators {Dp} to constitute irreducible components {D } of the unitary group D = F Dp, q = 0,1,2,…,p. For a deeper expolration of the properties of the characteristic operators, a few theorems are presented. As an illustration, the expected values for symmetric p‐particle Hermitian operators are obtained as a number of terms having invariant group‐theoretical meaning.
Abstract 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, , 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.
We discuss Hamiltonian symmetries and invariants for quantum systems driven by non-Hermitian Hamiltonians. For time-independent Hermitian Hamiltonians, a unitary or antiunitary transformation AHA† that leaves the Hamiltonian H unchanged represents a symmetry of the Hamiltonian, which implies the commutativity [H,A]=0 and, if A is linear and time-independent, a conservation law, namely the invariance of expectation values of A. For non-Hermitian Hamiltonians, H† comes into play as a distinct operator that complements H in generalized unitarity relations. The above description of symmetries has to be extended to include also A-pseudohermiticity relations of the form AH=H†A. A superoperator formulation of Hamiltonian symmetries is provided and exemplified for Hamiltonians of a particle moving in one-dimension considering the set of A operators that form Klein’s 4-group: parity, time-reversal, parity&time-reversal, and unity. The link between symmetry and conservation laws is discussed and shown to be richer and subtler for non-Hermitian than for Hermitian Hamiltonians.
We discuss Hamiltonian symmetries and invariants for quantum systems driven by non-Hermitian Hamiltonians. For time-independent Hermitian Hamiltonians, a unitary or antiunitary transformation AHA†AHA^\daggerAHA† that leaves the Hamiltonian HHH unchanged represents a symmetry of the Hamiltonian, which implies the commutativity [H,A]=0[H,A]=0[H,A]=0, and a conservation law, namely the invariance of expectation values of AAA. For non-Hermitian Hamiltonians, H†H^\daggerH† comes into play as a distinct operator that complements HHH in generalized unitarity relations. The above description of symmetries has to be extended to include also AAA-pseudohermiticity relations of the form AH=H†AAH=H^\dagger AAH=H†A. A superoperator formulation of Hamiltonian symmetries is provided and exemplified for Hamiltonians of a particle moving in one-dimension considering the set of AAA operators forming Klein's 4-group: parity, time-reversal, parity\&time-reversal, and unity. The link between symmetry and conservation laws is discussed and shown to be more subtle for non-Hermitian than for Hermitian Hamiltonians.