Fullerenes with the maximum Clar number

The Clar number of a fullerene is the maximum number of independent resonant hexagons in the fullerene. It is known that the Clar number of a fullerene with n vertices is bounded above by [n/6]-2. We find that there are no fullerenes whose order n is congruent to 2 modulo 6 attaining this bound. In other words, the Clar number for a fullerene whose order n is congruent to 2 modulo 6 is bounded above by [n/6]-3. Moreover, we show that two experimentally produced fullerenes C80:1 (D5d) and C80:2 (D2) attain this bound. Finally, we present a graph-theoretical characterization for fullerenes, whose order n is congruent to 2 (respectively, 4) modulo 6, achieving the maximum Clar number [n/6]-3 (respectively, [n/6]-2)

Resonance graphs of plane bipartite graphs as daisy cubes

We characterize all plane bipartite graphs whose resonance graphs are daisy cubes and therefore generalize related results on resonance graphs of benzenoid graphs, catacondensed even ring systems, as well as 2-connected outerplane bipartite graphs. Firstly, we prove that if $G$ is a plane elementary bipartite graph other than $K_2$, then the resonance graph $R(G)$ is a daisy cube if and only if the Fries number of $G$ equals the number of finite faces of $G$, which in turn is equivalent to $G$ being homeomorphically peripheral color alternating. Next, we extend the above characterization from plane elementary bipartite graphs to all plane bipartite graphs and show that the resonance graph of a plane bipartite graph $G$ is a daisy cube if and only if $G$ is weakly elementary bipartite and every elementary component of $G$ other than $K_2$ is homeomorphically peripheral color alternating. Along the way, we prove that a Cartesian product graph is a daisy cube if and only if all of its nontrivial factors are daisy cubes

Maximizing the minimum and maximum forcing numbers of perfect matchings of graphs

Let $G$ be a simple graph with $2n$ vertices and a perfect matching. The forcing number $f(G,M)$ of a perfect matching $M$ of $G$ is the smallest cardinality of a subset of $M$ that is contained in no other perfect matching of $G$. Among all perfect matchings $M$ of $G$, the minimum and maximum values of $f(G,M)$ are called the minimum and maximum forcing numbers of $G$, denoted by $f(G)$ and $F(G)$, respectively. Then $f(G)\leq F(G)\leq n-1$. Che and Chen (2011) proposed an open problem: how to characterize the graphs $G$ with $f(G)=n-1$. Later they showed that for bipartite graphs $G$, $f(G)=n-1$ if and only if $G$ is complete bipartite graph $K_{n,n}$. In this paper, we solve the problem for general graphs and obtain that $f(G)=n-1$ if and only if $G$ is a complete multipartite graph or $K^+_{n,n}$ ($K_{n,n}$ with arbitrary additional edges in the same partite set). For a larger class of graphs $G$ with $F(G)=n-1$ we show that $G$ is $n$-connected and a brick (3-connected and bicritical graph) except for $K^+_{n,n}$. In particular, we prove that the forcing spectrum of each such graph $G$ is continued by matching 2-switches and the minimum forcing numbers of all such graphs $G$ form an integer interval from $\lfloor\frac{n}{2}\rfloor$ to $n-1$

Relations between global forcing number and maximum anti-forcing number of a graph

The global forcing number of a graph G is the minimal cardinality of an edge subset discriminating all perfect matchings of G, denoted by gf(G). For any perfect matching M of G, the minimal cardinality of an edge subset S in E(G)-M such that G-S has a unique perfect matching is called the anti-forcing number of M,denoted by af(G, M). The maximum anti-forcing number of G among all perfect matchings is denoted by Af(G). It is known that the maximum anti-forcing number of a hexagonal system equals the famous Fries number. We are interested in some comparisons between the global forcing number and the maximum anti-forcing number of a graph. For a bipartite graph G, we show that gf(G)is larger than or equal to Af(G). Next we mainly extend such result to non-bipartite graphs, which is the set of all graphs with a perfect matching which contain no two disjoint odd cycles such that their deletion results in a subgraph with a perfect matching. For any such graph G, we also have gf(G) is larger than or equal to Af(G) by revealing further property of non-bipartite graphs with a unique perfect matching. As a consequence, this relation also holds for the graphs whose perfect matching polytopes consist of non-negative 1-regular vectors. In particular, for a brick G, de Carvalho, Lucchesi and Murty [4] showed that G satisfying the above condition if and only if G is solid, and if and only if its perfect matching polytope consists of non-negative 1-regular vectors. Finally, we obtain tight upper and lower bounds on gf(G)-Af(G). For a connected bipartite graph G with 2n vertices, we have that 0 \leq gf(G)-Af(G) \leq 1/2 (n-1)(n-2); For non-bipartite case, -1/2 (n^2-n-2) \leq gf(G)-Af(G) \leq (n-1)(n-2).Comment: 19 pages, 11 figure

Line-Graph Lattices: Euclidean and Non-Euclidean Flat Bands, and Implementations in Circuit Quantum Electrodynamics

Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure calculations, and in the limit of strong on-site confinement this can be reduced to graph-like tight-binding models. In this context, both mathematicians and physicists have developed largely independent methods for solving these models. In this paper we will combine and present results from both fields. In particular, we will discuss a class of lattices which can be realized as line graphs of other lattices, both in Euclidean and hyperbolic space. These lattices display highly unusual features including flat bands and localized eigenstates of compact support. We will use the methods of both fields to show how these properties arise and systems for classifying the phenomenology of these lattices, as well as criteria for maximizing the gaps. Furthermore, we will present a particular hardware implementation using superconducting coplanar waveguide resonators that can realize a wide variety of these lattices in both non-interacting and interacting form

Quantum protocols for few-qubit devices

Quantum computers promise to dramatically speed up certain algorithms, but remain challenging to build in practice. This thesis focuses on near-term experiments, which feature a small number (say, 10-200) of qubits that lose the stored information after a short amount of time. We propose various theoretical protocols that can get the best out of such highly limited computers. For example, we construct logical operations, the building blocks of algorithms, by exploiting the native physical behavior of the machine. Moreover, we describe how quantum information can be sent between qubits that are only indirectly connected

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

Maximum cardinality resonant sets and maximal alternating sets of hexagonal systems

AbstractIt is shown that the Clar number can be arbitrarily larger than the cardinality of a maximal alternating set. In particular, a maximal alternating set of a hexagonal system need not contain a maximum cardinality resonant set, thus disproving a previously stated conjecture. It is known that maximum cardinality resonant sets and maximal alternating sets are canonical, but the proofs of these two theorems are analogous and lengthy. A new conjecture is proposed and it is shown that the validity of the conjecture allows short proofs of the aforementioned two results. The conjecture holds for catacondensed hexagonal systems and for all normal hexagonal systems up to ten hexagons. Also, it is shown that the Fries number can be arbitrarily larger than the Clar number