The Pearcey Process

The extended Airy kernel describes the space-time correlation functions for the Airy process, which is the limiting process for a polynuclear growth model. The Airy functions themselves are given by integrals in which the exponents have a cubic singularity, arising from the coalescence of two saddle points in an asymptotic analysis. Pearcey functions are given by integrals in which the exponents have a quartic singularity, arising from the coalescence of three saddle points. A corresponding Pearcey kernel appears in a random matrix model and a Brownian motion model for a fixed time. This paper derives an extended Pearcey kernel by scaling the Brownian motion model at several times, and a system of partial differential equations whose solution determines associated distribution functions. We expect there to be a limiting nonstationary process consisting of infinitely many paths, which we call the Pearcey process, whose space-time correlation functions are expressible in terms of this extended kernel.     

Finite Dimensional Unitary Representations of Quantum Anti–de Sitter Groups at Roots of Unity

We study irreducible unitary representations of U _q (SO(2,1)) and U _q (SO(2,?3)) for q a root of unity, which are finite dimensional. Among others, unitary representations corresponding to all classical one-particle representations with integral weights are found for , with M being large enough. In the “massless” case with spin bigger than or equal to 1 in 4 dimensions, they are unitarizable only after factoring out a subspace of “pure gauges” as classically. A truncated associative tensor product describing unitary many-particle representations is defined for . Received: 27 November 1996 / Accepted: 28 July 1997     

Comparative study of the cope rearrangement of hexa-1,5-diene and barbaralane

The classical rules for Cope rearrangements predict a transition state with chair form to be favored over the boat form. On the other hand, bridged homotropylidenes, which allow only a boat-form transition state by steric reasons, have extremely low barriers. A controversy about the correct pathway and the different possible intermediates and transition states of the reaction has gone on for years. In this work, the hypersurfaces of barbaralane, in comparison with the boat- and chair-form of hexa-1,5-diene, are computed by the ab inito CASSCF (6,6)/6-31G** method starting with UMP2/6-31G** natural orbitals (NO's). All three hypersurfaces show characteristic features, and, moreover differ from each other. A hitherto undiscussed intermediate, bicyclo[2.2.0]hexane, was localized on the boat-hexa-1,5-diene pathway. So it is noteworthy that our transition state for the boat-hexa-1,5-diene does not correspond to the transition states found by other authors for this conformation. The computed enthalpies of activation of boat- and chair-hexa-1,5-diene, and barbaralane are in good agreement with the experimental data.     

Adaptive local grid refinement algorithms for finite-element collocation

An adaptive grid refinement procedure allows accurate solutions to advection-dominated, time-dependent flows using finite-element collocation. The technique relies on a data structure that is readily amenable to parallel computing. The paper discusses computational aspects of the method.     

A Generally Covariant Wave Equation for Grand Unified Field Theory

A generally covariant wave equation is derived geometrically for grand unified field theory. The equation states most generally that the covariant d'Alembertian acting on the vielbein vanishes for the four fields which are thought to exist in nature: gravitation, electromagnetism, weak field and strong field. The various known field equations are derived from the wave equation when the vielbein is the eigenfunction. When the wave equation is applied to gravitation the wave equation is the eigenequation of wave mechanics corresponding to Einstein's field equation in classical mechanics, the vielbein eigenfunction playing the role of the quantized gravitational field. The three Newton laws, Newton's law of universal gravitation, and the Poisson equation are recovered in the classical and nonrelativistic, weak-field limits of the quantized gravitational field. The single particle wave-equation and Klein-Gordon equations are recovered in the relativistic, weak-field limit of the wave equation when scalar components are considered of the vielbein eigenfunction of the quantized gravitational field. The Schrödinger equation is recovered in the non-relativistec, weak-field limit of the Klein-Gordon equation). The Dirac equation is recovered in this weak-field limit of the quantized gravitational field (the nonrelativistic limit of the relativistic, quantezed gravitational field when the vielbein plays the role of the spinor. The wave and field equations of O(3) electrodynamics are recovered when the vielbein becomes the relativistic dreibein (triad) eigenfunction whose three orthonormal space indices become identified with the three complex circular indices (1), (2), (3), and whose four spacetime indices are the indices of non-Euclidean spacetime (the base manifold). This dreibein is the potential dreibein of the O(3) electromagnetic field (an electromagnetic potential four-vector for each index (1), (2), (3)). The wave equation of the parity violating weak field is recovered when the orthonormal space indices of the relativistic dreibein eigenfunction are identified with the indices of the three massive weak field bosons. The wave equation of the strong field is recovered when the orthonormal space indices of the relativistic vielbein eigenfunction become the eight indices defined by the group generators of the SU (3) group.     

A modified method of characteristics incorporating streamline diffusion

A hybrid finite-element method, combining ideas from a modified method of characteristics and the streamline diffusion method, delivers accurate solutions to the advection–diffusion equation. An error analysis for the case of tensorial diffusion shows that the lowest-order version of the scheme, which allows one to use a symmetric linear solvers at each time step, possesses first-order accuracy in time and space. Numerical experiments demonstrate the scheme's ability to model advection-dominated transport of solute plumes without distorting sharp fronts. © 1995 John Wiley & Sons, Inc.     

Some approaches to the multiple-minima problem in the calculation of polypeptide and protein structures

Various methods are used to surmount the multiple-minima problem that is encountered in the multidimensional conformational energy surface of a polypeptide. A summary is given here of two of these methods: (i) The build-up procedure that is modified to include statistical data on the positional frequencies of occurrence of amino acid residues along the chain, and (ii) the diffusion equation method that smoothes out the potential surface, leaving only the potential well containing the global minimum.     

An algorithm for packing regular multistrand polypeptide structures by energy minimization

An algorithm has been developed for packing polypeptide chains by energy minimization subject to regularity conditions, in which regularity is maintained without the addition of pseudoenergy terms by defining the energy as a function of appropriately chosen independent variables. The gradient of the energy with respect to the independent variables is calculated analytically. The speed and efficiency of convergence of the algorithm to a local energy minimum are comparable to those of existing algorithms for minimizing the energy of a single polypeptide chain. The algorithm has been used to reinvestigate the minimum-energy regular structures of three-stranded (L -Ala)₈, three-stranded (L -Val)₆, five-stranded (L -Ile)₆, and the regular and truncated three-stranded (Gly-L -Pro-L -Pro)₄ triple helices. Local minima with improved packing energies, but with essentially unchanged geometrical properties, were obtained in all cases. The algorithm was also used to reinvestigate the structures proposed previously for the I and II forms of crystalline silk fibroin. The silk II structure was reproduced with slightly improved packing and little other change. The orthorhombic silk I structure showed more change and considerably improved packing energy, but the new regular monoclinic silk I structure had considerably higher energy. The results support the structure proposed previously for silk II and the orthorhombic structure, but not the monoclinic structure proposed for silk I. © 1994 by John Wiley & Sons, Inc.