Calculating the energy spectra of magnetic molecules: application of real- and spin-space symmetries

The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ symmetries; in particular we focus on the spin-rotational symmetry SU(2) in combination with point-group symmetries. With these methods one is able to block-diagonalize the Hamiltonian and thus to treat spin systems of unprecedented size. In addition it provides a spectroscopic labeling by irreducible representations that is helpful when interpreting transitions induced by Electron Paramagnetic Resonance (EPR), Nuclear Magnetic Resonance (NMR) or Inelastic Neutron Scattering (INS). It is our aim to provide the reader with detailed knowledge on how to set up such a diagonalization scheme.Comment: 29 pages, many figure

Surface embedding, topology and dualization for spin networks

Spin networks are graphs derived from 3nj symbols of angular momentum. The surface embedding, the topology and dualization of these networks are considered. Embeddings into compact surfaces include the orientable sphere S^2 and the torus T, and the not orientable projective space P^2 and Klein's bottle K. Two families of 3nj graphs admit embeddings of minimal genus into S^2 and P^2. Their dual 2-skeletons are shown to be triangulations of these surfaces.Comment: LaTeX 17 pages, 6 eps figures (late submission to arxiv.org

Projective Ponzano-Regge spin networks and their symmetries

We present a novel hierarchical construction of projective spin networks of the Ponzano-Regge type from an assembling of five quadrangles up to the combinatorial 4-simplex compatible with a geometrical realization in Euclidean 4-space. The key ingrendients are the projective Desargues configuration and the incidence structure given by its space-dual, on the one hand, and the Biedenharn--Elliott identity for the 6j symbol of SU(2), on the other. The interplay between projective-combinatorial and algebraic features relies on the recoupling theory of angular momenta, an approach to discrete quantum gravity models carried out successfully over the last few decades. The role of Regge symmetry --an intriguing discrete symmetry of the $6j$ which goes beyond the standard tetrahedral symmetry of this symbol-- will be also discussed in brief to highlight its role in providing a natural regularization of projective spin networks that somehow mimics the standard regularization through a q-deformation of SU(2).Comment: 14 pages, 19 figure

Generation of cubic graphs

We describe a new algorithm for the efficient generation of all non-isomorphic connected cubic graphs. Our implementation of this algorithm is more than 4 times faster than previous generators. The generation can also be efficiently restricted to cubic graphs with girth at least 4 or 5

Universal Factorization of 3n−j(j>2)3n-j (j > 2) Symbols of the First and Second Kinds for SU(2) Group and Their Direct and Exact Calculation and Tabulation

We show that general $3n-j (n>2)$ symbols of the first kind and the second kind for the group SU(2) can be reformulated in terms of binomial coefficients. The proof is based on the graphical technique established by Yutsis, et al. and through a definition of a reduced $6-j$ symbol. The resulting $3n-j$ symbols thereby take a combinatorial form which is simply the product of two factors. The one is an integer or polynomial which is the single sum over the products of reduced $6-j$ symbols. They are in the form of summing over the products of binomial coefficients. The other is a multiplication of all the triangle relations appearing in the symbols, which can also be rewritten using binomial coefficients. The new formulation indicates that the intrinsic structure for the general recoupling coefficients is much nicer and simpler, which might serves as a bridge for the study with other fields. Along with our newly developed algorithms, this also provides a basis for a direct, exact and efficient calculation or tabulation of all the $3n-j$ symbols of the SU(2) group for all range of quantum angular momentum arguments. As an illustration, we present teh results for the $12-j$ symbols of the first kind.Comment: Add tables and reference

Computing the Largest Bond of a Graph

A bond of a graph G is an inclusion-wise minimal disconnecting set of G, i.e., bonds are cut-sets that determine cuts [S,VS] of G such that G[S] and G[VS] are both connected. Given s,t in V(G), an st-bond of G is a bond whose removal disconnects s and t. Contrasting with the large number of studies related to maximum cuts, there are very few results regarding the largest bond of general graphs. In this paper, we aim to reduce this gap on the complexity of computing the largest bond and the largest st-bond of a graph. Although cuts and bonds are similar, we remark that computing the largest bond of a graph tends to be harder than computing its maximum cut. We show that Largest Bond remains NP-hard even for planar bipartite graphs, and it does not admit a constant-factor approximation algorithm, unless P = NP. We also show that Largest Bond and Largest st-Bond on graphs of clique-width w cannot be solved in time f(w) x n^{o(w)} unless the Exponential Time Hypothesis fails, but they can be solved in time f(w) x n^{O(w)}. In addition, we show that both problems are fixed-parameter tractable when parameterized by the size of the solution, but they do not admit polynomial kernels unless NP subseteq coNP/poly

Generation of Cubic Graphs

We describe a new algorithm for the efficient generation of all non-isomorphic connected cubic graphs. Our implementation of this algorithm is more than 4 times faster than previous generators. The generation can also be efficiently restricted to cubic graphs with girth at least 4 or 5