Band Connectivity for Topological Quantum Chemistry: Band Structures As A Graph Theory Problem

The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature 547, 298 (2017)], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local "k-dot-p" band structures across the Brillouin zone in terms of graph theory. In the current manuscript we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph-theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.Comment: 19 pages. Companion paper to arXiv:1703.02050 and arXiv:1706.08529 v2: Accepted version, minor typos corrected and references added. Now 19+epsilon page

Graph Theory Data for Topological Quantum Chemistry

Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties which are local (at high symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [B. Bradlyn et al., Nature 547, 298--305 (2017)] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain "elementary" band structures highlighted in the aforementioned reference, and so identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed BANDREP program on the Bilbao Crystallographic Server to access the results of our computation.Comment: v1: 29 Pages, 13 Figures. Explains how to access the data presented in arXiv:1703.02050 v2: Accepted version. References updated, figures improve

Next nearest neighbour Ising models on random graphs

This paper develops results for the next nearest neighbour Ising model on random graphs. Besides being an essential ingredient in classic models for frustrated systems, second neighbour interactions interactions arise naturally in several applications such as the colour diversity problem and graphical games. We demonstrate ensembles of random graphs, including regular connectivity graphs, that have a periodic variation of free energy, with either the ratio of nearest to next nearest couplings, or the mean number of nearest neighbours. When the coupling ratio is integer paramagnetic phases can be found at zero temperature. This is shown to be related to the locked or unlocked nature of the interactions. For anti-ferromagnetic couplings, spin glass phases are demonstrated at low temperature. The interaction structure is formulated as a factor graph, the solution on a tree is developed. The replica symmetric and energetic one-step replica symmetry breaking solution is developed using the cavity method. We calculate within these frameworks the phase diagram and demonstrate the existence of dynamical transitions at zero temperature for cases of anti-ferromagnetic coupling on regular and inhomogeneous random graphs.Comment: 55 pages, 15 figures, version 2 with minor revisions, to be published J. Stat. Mec

Regular quantum graphs

We introduce the concept of regular quantum graphs and construct connected quantum graphs with discrete symmetries. The method is based on a decomposition of the quantum propagator in terms of permutation matrices which control the way incoming and outgoing channels at vertex scattering processes are connected. Symmetry properties of the quantum graph as well as its spectral statistics depend on the particular choice of permutation matrices, also called connectivity matrices, and can now be easily controlled. The method may find applications in the study of quantum random walks networks and may also prove to be useful in analysing universality in spectral statistics.Comment: 12 pages, 3 figure

Minimal vertex covers on finite-connectivity random graphs - a hard-sphere lattice-gas picture

The minimal vertex-cover (or maximal independent-set) problem is studied on random graphs of finite connectivity. Analytical results are obtained by a mapping to a lattice gas of hard spheres of (chemical) radius one, and they are found to be in excellent agreement with numerical simulations. We give a detailed description of the replica-symmetric phase, including the size and the entropy of the minimal vertex covers, and the structure of the unfrozen component which is found to percolate at connectivity $c\simeq 1.43$. The replica-symmetric solution breaks down at $c=e\simeq 2.72$. We give a simple one-step replica symmetry broken solution, and discuss the problems in interpretation and generalization of this solution.Comment: 32 pages, 9 eps figures, to app. in PRE (01 May 2001

Polynomial iterative algorithms for coloring and analyzing random graphs

We study the graph coloring problem over random graphs of finite average connectivity $c$. Given a number $q$ of available colors, we find that graphs with low connectivity admit almost always a proper coloring whereas graphs with high connectivity are uncolorable. Depending on $q$, we find the precise value of the critical average connectivity $c_q$. Moreover, we show that below $c_q$ there exist a clustering phase $c\in [c_d,c_q]$ in which ground states spontaneously divide into an exponential number of clusters. Furthermore, we extended our considerations to the case of single instances showing consistent results. This lead us to propose a new algorithm able to color in polynomial time random graphs in the hard but colorable region, i.e when $c\in [c_d,c_q]$.Comment: 23 pages, 10 eps figure

Threshold values, stability analysis and high-q asymptotics for the coloring problem on random graphs

We consider the problem of coloring Erdos-Renyi and regular random graphs of finite connectivity using q colors. It has been studied so far using the cavity approach within the so-called one-step replica symmetry breaking (1RSB) ansatz. We derive a general criterion for the validity of this ansatz and, applying it to the ground state, we provide evidence that the 1RSB solution gives exact threshold values c_q for the q-COL/UNCOL phase transition. We also study the asymptotic thresholds for q >> 1 finding c_q = 2qlog(q)-log(q)-1+o(1) in perfect agreement with rigorous mathematical bounds, as well as the nature of excited states, and give a global phase diagram of the problem.Comment: 23 pages, 10 figures. Replaced with accepted versio