Simplicial Ricci Flow

We construct a discrete form of Hamilton's Ricci flow (RF) equations for a d-dimensional piecewise flat simplicial geometry, S. These new algebraic equations are derived using the discrete formulation of Einstein's theory of general relativity known as Regge calculus. A Regge-Ricci flow (RRF) equation is naturally associated to each edge, L, of a simplicial lattice. In defining this equation, we find it convenient to utilize both the simplicial lattice, S, and its circumcentric dual lattice, S*. In particular, the RRF equation associated to L is naturally defined on a d-dimensional hybrid block connecting $\ell$ with its (d-1)-dimensional circumcentric dual cell, L*. We show that this equation is expressed as the proportionality between (1) the simplicial Ricci tensor, Rc_L, associated with the edge L in S, and (2) a certain volume weighted average of the fractional rate of change of the edges, lambda in L*, of the circumcentric dual lattice, S*, that are in the dual of L. The inherent orthogonality between elements of S and their duals in S* provide a simple geometric representation of Hamilton's RF equations. In this paper we utilize the well established theories of Regge calculus, or equivalently discrete exterior calculus, to construct these equations. We solve these equations for a few illustrative examples.Comment: 34 pages, 10 figures, minor revisions, DOI included: Commun. Math. Phy

Graphical Designs and Gale Duality

A graphical design is a subset of graph vertices such that the weighted averages of certain graph eigenvectors over the design agree with their global averages. We use Gale duality to show that positively weighted graphical designs in regular graphs are in bijection with the faces of a generalized eigenpolytope of the graph. This connection can be used to organize, compute and optimize designs. We illustrate the power of this tool on three families of Cayley graphs -- cocktail party graphs, cycles, and graphs of hypercubes -- by computing or bounding the smallest designs that average all but the last eigenspace in frequency order. We also prove that unless NP = coNP, there cannot be an efficient description of all minimal designs that average a fixed number of eigenspaces in a graph.Comment: 30 pages, 14 figures, 1 tabl

Geometrical Frustration and Static Correlations in Hard-Sphere Glass Formers

We analytically and numerically characterize the structure of hard-sphere fluids in order to review various geometrical frustration scenarios of the glass transition. We find generalized polytetrahedral order to be correlated with increasing fluid packing fraction, but to become increasingly irrelevant with increasing dimension. We also find the growth in structural correlations to be modest in the dynamical regime accessible to computer simulations.Comment: 21 pages; part of the "Special Topic Issue on the Glass Transition

The double-funnel energy landscape of the 38-atom Lennard-Jones cluster

The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy minimum which is an incomplete Mackay icosahedron. We characterize the energy landscape in two ways. Firstly, from a large sample of minima and transition states we construct a disconnectivity tree showing which minima are connected below certain energy thresholds. Secondly we compute the free energy as a function of a bond-order parameter. The free energy profile has two minima, one which corresponds to the fcc funnel and the other which at low temperature corresponds to the icosahedral funnel and at higher temperatures to the liquid-like state. These two approaches show that the greater width of the icosahedral funnel, and the greater structural similarity between the icosahedral structures and those associated with the liquid-like state, are the cause of the smaller free energy barrier for entering the icosahedral funnel from the liquid-like state and therefore of the cluster's preferential entry into this funnel on relaxation down the energy landscape. Furthermore, the large free energy barrier between the fcc and icosahedral funnels, which is energetic in origin, causes the cluster to be trapped in one of the funnels at low temperature. These results explain in detail the link between the double-funnel energy landscape and the difficulty of global optimization for this cluster.Comment: 12 pages, 11 figures, revte

Morphophoric POVMs, generalised qplexes, and 2-designs

We study the class of quantum measurements with the property that the image of the set of quantum states under the measurement map transforming states into probability distributions is similar to this set and call such measurements morphophoric. This leads to the generalisation of the notion of a qplex, where SIC-POVMs are replaced by the elements of the much larger class of morphophoric POVMs, containing in particular 2-design (rank-1 and equal-trace) POVMs. The intrinsic geometry of a generalised qplex is the same as that of the set of quantum states, so we explore its external geometry, investigating, inter alia, the algebraic and geometric form of the inner (basis) and the outer (primal) polytopes between which the generalised qplex is sandwiched. In particular, we examine generalised qplexes generated by MUB-like 2-design POVMs utilising their graph-theoretical properties. Moreover, we show how to extend the primal equation of QBism designed for SIC-POVMs to the morphophoric case.Comment: 27 pages, 5 figure

Applications of finite reflection groups in Fourier analysis and symmetry breaking of polytopes

Cette thèse présente une étude des applications des groupes de réflexion finis aux problems liés aux réseaux bidimensionnels et aux polytopes tridimensionnels. Plusieurs familles de fonctions orbitales, appelées fonctions orbitales de Weyl, sont associées aux groupes de réflexion cristallographique. Les propriétés exceptionnelles de ces fonctions, telles que l’orthogonalité continue et discrète, permettent une analyse de type Fourier sur le domaine fondamental d’un groupe de Weyl affine correspondant. Dans cette considération, les fonctions d’orbite de Weyl constituent des outils efficaces pour les transformées discrètes de type Fourier correspondantes connues sous le nom de transformées de Fourier–Weyl. Cette recherche limite notre attention aux fonctions d’orbite de Weyl symétriques et antisymétriques à deux variables du groupe de réflexion cristallographique A2. L’objectif principal est de décomposer deux types de transformations de Fourier–Weyl du réseau de poids correspondant en transformées plus petites en utilisant la technique de division centrale. Pour les cas non cristallographiques, nous définissons les indices de degré pair et impair pour les orbites des groupes de réflexion non cristallographique avec une symétrie quintuple en utilisant un remplacement de représentation-orbite. De plus, nous formulons l’algorithme qui permet de déterminer les structures de polytopes imbriquées. Par ailleurs, compte tenu de la pertinence de la symétrie icosaédrique pour la description de diverses molécules sphériques et virus, nous étudions la brisure de symétrie des polytopes doubles de type non cristallographique et des structures tubulaires associées. De plus, nous appliquons une procédure de stellation à la famille des polytopes considérés. Puisque cette recherche se concentre en partie sur les fullerènes icosaédriques, nous présentons la construction des nanotubes de carbone correspondants. De plus, l’approche considérée pour les cas non cristallographiques est appliquée aux structures cristallographiques. Nous considérons un mécanisme de brisure de symétrie appliqué aux polytopes obtenus en utilisant les groupes Weyl tridimensionnels pour déterminer leurs extensions structurelles possibles en nanotubes.This thesis presents a study of applications of finite reflection groups to the problems related to two-dimensional lattices and three-dimensional polytopes. Several families of orbit functions, known as Weyl orbit functions, are associated with the crystallographic reflection groups. The exceptional properties of these functions, such as continuous and discrete orthogonality, permit Fourier-like analysis on the fundamental domain of a corresponding affine Weyl group. In this consideration, Weyl orbit functions constitute efficient tools for corresponding Fourier-like discrete transforms known as Fourier–Weyl transforms. This research restricts our attention to the two-variable symmetric and antisymmetric Weyl orbit functions of the crystallographic reflection group A2. The main goal is to decompose two types of the corresponding weight lattice Fourier–Weyl transforms into smaller transforms using the central splitting technique. For the non-crystallographic cases, we define the even- and odd-degree indices for orbits of the non-crystallographic reflection groups with 5-fold symmetry by using a representation-orbit replacement. Besides, we formulate the algorithm that allows determining the structures of nested polytopes. Moreover, in light of the relevance of the icosahedral symmetry to the description of various spherical molecules and viruses, we study symmetry breaking of the dual polytopes of non-crystallographic type and related tube-like structures. As well, we apply a stellation procedure to the family of considered polytopes. Since this research partly focuses on the icosahedral fullerenes, we present the construction of the corresponding carbon nanotubes. Furthermore, the approach considered for the non-crystallographic cases is applied to crystallographic structures. We consider a symmetry-breaking mechanism applied to the polytopes obtained using the three-dimensional Weyl groups to determine their possible structural extensions into nanotubes

Two essays in computational optimization: computing the clar number in fullerene graphs and distributing the errors in iterative interior point methods

Fullerene are cage-like hollow carbon molecules graph of pseudospherical sym- metry consisting of only pentagons and hexagons faces. It has been the object of interest for chemists and mathematicians due to its widespread application in various fields, namely including electronic and optic engineering, medical sci- ence and biotechnology. A Fullerene molecular, Γ n of n atoms has a multiplicity of isomers which increases as N iso ∼ O(n 9 ). For instance, Γ 180 has 79,538,751 isomers. The Fries and Clar numbers are stability predictors of a Fullerene molecule. These number can be computed by solving a (possibly N P -hard) combinatorial optimization problem. We propose several ILP formulation of such a problem each yielding a solution algorithm that provides the exact value of the Fries and Clar numbers. We compare the performances of the algorithm derived from the proposed ILP formulations. One of this algorithm is used to find the Clar isomers, i.e., those for which the Clar number is maximum among all isomers having a given size. We repeated this computational experiment for all sizes up to 204 atoms. In the course of the study a total of 2 649 413 774 isomers were analyzed.The second essay concerns developing an iterative primal dual infeasible path following (PDIPF) interior point (IP) algorithm for separable convex quadratic minimum cost flow network problem. In each iteration of PDIPF algorithm, the main computational effort is solving the underlying Newton search direction system. We concentrated on finding the solution of the corresponding linear system iteratively and inexactly. We assumed that all the involved inequalities can be solved inexactly and to this purpose, we focused on different approaches for distributing the error generated by iterative linear solvers such that the convergences of the PDIPF algorithm are guaranteed. As a result, we achieved theoretical bases that open the path to further interesting practical investiga- tion