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  • The Representation and Para...
    Shepard, Ron; Brozell, Scott R; Gidofalvi, Gergely

    The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 07/2015, Volume: 119, Issue: 28
    Journal Article

    Four representations and parametrizations of orthogonal matrices Q ∈ R m × n in terms of the minimal number of essential parameters {φ} are discussed: the exponential representation, the Householder reflector representation, the Givens rotation representation, and the rational Cayley transform representation. Both square n = m and rectangular n < m situations are considered. Two separate kinds of parametrizations are considered: one in which the individual columns of Q are distinct, the Stiefel manifold, and the other in which only span­(Q) is significant, the Grassmann manifold. The practical issues of numerical stability, continuity, and uniqueness are discussed. The computation of Q in terms of the essential parameters {φ}, and also the extraction of {φ} for a given Q are considered for all of the parametrizations. The transformation of gradient arrays between the Q and {φ} variables is discussed for all representations. It is our hope that developers of new methods will benefit from this comparative presentation of an important but rarely analyzed subject.