Empirical Orthogonal Functions: The Medium is the Message

Empirical orthogonal function (EOF) analysis is a powerful tool for data compression and dimensionality reduction used broadly in meteorology and oceanography. Often in the literature, EOF modes are interpreted individually, independent of other modes. In fact, it can be shown that no such attribution can generally be made. This review demonstrates that in general individual EOF modes (i) will not correspond to individual dynamical modes, (ii) will not correspond to individual kinematic degrees of freedom, (iii) will not be statistically independent of other EOF modes, and (iv) will be strongly influenced by the nonlocal requirement that modes maximize variance over the entire domain. The goal of this review is not to argue against the use of EOF analysis in meteorology and oceanography; rather, it is to demonstrate the care that must be taken in the interpretation of individual modes in order to distinguish the medium from the message.

Beurling zeta functions, generalised primes, and fractal membranes

We study generalised prime systems P (1 < p(1) <= p(2) <= ..., with p(j) is an element of R tending to infinity) and the associated Beurling zeta function zeta p(s) = Pi(infinity)(j=1)(1 - p(j)(-s))(-1). Under appropriate assumptions, we establish various analytic properties of zeta p(s), including its analytic continuation, and we characterise the existence of a suitable generalised functional equation. In particular, we examine the relationship between a counterpart of the Prime Number Theorem (with error term) and the properties of the analytic continuation of zeta p(s). Further we study 'well-behaved' g-prime systems, namely, systems for which both the prime and integer counting function are asymptotically well-behaved. Finally, we show that there exists a natural correspondence between generalised prime systems and suitable orders on N-2. Some of the above results are relevant to the second author's theory of 'fractal membranes', whose spectral partition functions are given by Beurling-type zeta functions, as well as to joint work of that author and R. Nest on zeta functions attached to quasicrystals.

Spectral functions of half-filled one-dimensional Hubbard rings with varying boundary conditions

We study the effect of varying the boundary condition on: the spectral function of a finite one-dimensional Hubbard chain, which we compute using direct (Lanczos) diagonalization of the Hamiltonian. By direct comparison with the two-body response functions and with the exact solution of the Bethe ansatz equations, we can identify both spinon and holon features in the spectra. At half-filling the spectra have the well-known structure of a low-energy holon band and its shadow-which spans the whole Brillouin zone-and a spinon band present for momenta less than the Fermi momentum. Features related to the twisted boundary condition are cusps in the spinon band. We show that the spectral building principle, adapted to account for both the finite system size and the twisted boundary condition, describes the spectra well in terms of single spinon and holon excitations. We argue that these finite-size effects are a signature of spin-charge separation and that their study should help establish the existence and nature of spin-charge separation in finite-size systems.

Wave functions for the methane molecule

If the potential field due to the nuclei in the methane molecule is expanded in terms of a set of spherical harmonics about the carbon nucleus, only the terms involving s, f, and higher harmonic functions differ from zero in the equilibrium configuration. Wave functions have been calculated for the equilibrium configuration, first including only the spherically symmetric s term in the potential, and secondly including both the s and the f terms. In the first calculation the complete Hartree-Fock S.C.F. wave functions were determined; in the second calculation a variation method was used to determine the best form of the wave function involving f harmonics. The resulting wave functions and electron density functions are presented and discussed

Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.

Variational calculations of rovibrational states: a precise high-energy potential surface for HCN [and discussion]

We report the results of variational calculations of the rovibrational energy levels of HCN for J = 0, 1 and 2, where we reproduce all the ca. 100 observed vibrational states for all observed isotopic species, with energies up to 18000 cm$^{-1}$, to about $\pm $1 cm$^{-1}$, and the corresponding rotational constants to about $\pm $0.001 cm$^{-1}$. We use a hamiltonian expressed in internal coordinates r$_{1}$, r$_{2}$ and $\theta $, using the exact expression for the kinetic energy operator T obtained by direct transformation from the cartesian representation. The potential energy V is expressed as a polynomial expansion in the Morse coordinates y$_{i}$ for the bond stretches and the interbond angle $\theta $. The basis functions are built as products of appropriately scaled Morse functions in the bond-stretches and Legendre or associated Legendre polynomials of cos $\theta $ in the angle bend, and we evaluate matrix elements by Gauss quadrature. The hamiltonian matripx is factorized using the full rovibrational symmetry, and the basis is contracted to an optimized form; the dimensions of the final hamiltonian matrix vary from 240 $\times $ 240 to 1000 $\times $ 1000.We believe that our calculation is converged to better than 1 cm$^{-1}$ at 18 000 cm$^{-1}$. Our potential surface is expressed in terms of 31 parameters, about half of which have been refined by least squares to optimize the fit to the experimental data. The advantages and disadvantages and the future potential of calculations of this type are discussed.

Potential energy functions for ground state surfaces of HCO and HNO

Analytical potential functions are reported for the ground state surfaces of HCO and HNO, the functions being derived from spectroscopic and ab initio data. Harmonized force fields have been deduced for the stable configurations of both molecules and vibration frequencies predicted for the metastable species COH and NOH.