Triangles and Girth in Disk Graphs and Transmission Graphs

Let S subset R^2 be a set of n sites, where each s in S has an associated radius r_s > 0. The disk graph D(S) is the undirected graph with vertex set S and an undirected edge between two sites s, t in S if and only if |st| <= r_s + r_t, i.e., if the disks with centers s and t and respective radii r_s and r_t intersect. Disk graphs are used to model sensor networks. Similarly, the transmission graph T(S) is the directed graph with vertex set S and a directed edge from a site s to a site t if and only if |st| <= r_s, i.e., if t lies in the disk with center s and radius r_s. We provide algorithms for detecting (directed) triangles and, more generally, computing the length of a shortest cycle (the girth) in D(S) and in T(S). These problems are notoriously hard in general, but better solutions exist for special graph classes such as planar graphs. We obtain similarly efficient results for disk graphs and for transmission graphs. More precisely, we show that a shortest (Euclidean) triangle in D(S) and in T(S) can be found in O(n log n) expected time, and that the (weighted) girth of D(S) can be found in O(n log n) expected time. For this, we develop new tools for batched range searching that may be of independent interest

Spanners and Reachability Oracles for Directed Transmission Graphs

Let P be a set of n points in d dimensions, each with an associated radius r_p > 0. The transmission graph G for P has vertex set P and an edge from p to q if and only if q lies in the ball with radius r_p around p. Let t > 1. A t-spanner H for G is a sparse subgraph of G such that for any two vertices p, q connected by a path of length l in G, there is a p-q-path of length at most tl in H. We show how to compute a t-spanner for G if d=2. The running time is O(n (log n + log Psi)), where Psi is the ratio of the largest and smallest radius of two points in P. We extend this construction to be independent of Psi at the expense of a polylogarithmic overhead in the running time. As a first application, we prove a property of the t-spanner that allows us to find a BFS tree in G for any given start vertex s of P in the same time. After that, we deal with reachability oracles for G. These are data structures that answer reachability queries: given two vertices, is there a directed path between them? The quality of a reachability oracle is measured by the space S(n), the query time Q(n), and the preproccesing time. For d=1, we show how to compute an oracle with Q(n) = O(1) and S(n) = O(n) in time O(n log n). For d=2, the radius ratio Psi again turns out to be an important measure for the complexity of the problem. We present three different data structures whose quality depends on Psi: (i) if Psi = sqrt(3), we get Q(n) = O(Psi^3 sqrt(n)) and S(n) = O(Psi^5 n^(3/2)); and (iii) if Psi is polynomially bounded in n, we use probabilistic methods to obtain an oracle with Q(n) = O(n^(2/3)log n) and S(n) = O(n^(5/3) log n) that answers queries correctly with high probability. We employ our t-spanner to achieve a fast preproccesing time of O(Psi^5 n^(3/2)) and O(n^(5/3) log^2 n) in case (ii) and (iii), respectively

Quantum-chemical calculation of characteristics of electronic structure of solid bodies

The report presents the main provisions of quantum-chemical calculations using the Hartree-Fock method. The concentration of quantum chemical calculations for materials possessing a crystal lattice is described. The concept of application of methods of molecular dynamics in the conduct of quantum chemical calculations is formulated. On its basis, the concept of performing automated calculations using certain automation algorithms is constructed

Improved Time-Space Trade-Offs for Computing Voronoi Diagrams

Let P be a planar n-point set in general position. For k between 1 and n-1, the Voronoi diagram of order k is obtained by subdividing the plane into regions such that points in the same cell have the same set of nearest k neighbors in P. The (nearest point) Voronoi diagram (NVD) and the farthest point Voronoi diagram (FVD) are the particular cases of k=1 and k=n-1, respectively. It is known that the family of all higher-order Voronoi diagrams of order 1 to K for P can be computed in total time O(n K^2 + n log n) using O(K^2(n-K)) space. Also NVD and FVD can be computed in O(n log n) time using O(n) space. For s in {1, ..., n}, an s-workspace algorithm has random access to a read-only array with the sites of P in arbitrary order. Additionally, the algorithm may use O(s) words of Theta(log n) bits each for reading and writing intermediate data. The output can be written only once and cannot be accessed afterwards. We describe a deterministic s-workspace algorithm for computing an NVD and also an FVD for P that runs in O((n^2/s) log s) time. Moreover, we generalize our s-workspace algorithm for computing the family of all higher-order Voronoi diagrams of P up to order K in O(sqrt(s)) in total time O( (n^2 K^6 / s) log^(1+epsilon)(K) (log s / log K)^(O(1)) ) for any fixed epsilon > 0. Previously, for Voronoi diagrams, the only known s-workspace algorithm was to find an NVD for P in expected time O((n^2/s) log s + n log s log^*s). Unlike the previous algorithm, our new method is very simple and does not rely on advanced data structures or random sampling techniques

Improved time-space trade-offs for computing Voronoi diagrams

Let P be a planar set of n sites in general position. For k∈{1,…,n−1}, the Voronoi diagram of order k for P is obtained by subdividing the plane into cells such that points in the same cell have the same set of nearest k neighbors in P. The (nearest site) Voronoi diagram (NVD) and the farthest site Voronoi diagram (FVD) are the particular cases of k=1 and k=n−1, respectively. For any given K∈{1,…,n−1}, the family of all higher-order Voronoi diagrams of order k=1,…,K for P can be computed in total time O(nK2+nlogn) using O(K2(n−K)) space [Aggarwal et al., DCG'89; Lee, TC'82]. Moreover, NVD and FVD for P can be computed in O(nlogn) time using O(n) space [Preparata, Shamos, Springer'85]. For s∈{1,…,n} , an s-workspace algorithm has random access to a read-only array with the sites of P in arbitrary order. Additionally, the algorithm may use O(s) words, of Θ(logn) bits each, for reading and writing intermediate data. The output can be written only once and cannot be accessed or modified afterwards. We describe a deterministic s -workspace algorithm for computing NVD and FVD for P that runs in O((n2/s)logs) time. Moreover, we generalize our s-workspace algorithm so that for any given K∈O(s√), we compute the family of all higher-order Voronoi diagrams of order k=1,…,K for P in total expected time O(n2K5s(logs+K2O(log∗K))) or in total deterministic time O(n2K5s(logs+KlogK)). Previously, for Voronoi diagrams, the only known s-workspace algorithm runs in expected time O((n2/s)logs+nlogslog∗s) [Korman et al., WADS'15] and only works for NVD (i.e., k=1). Unlike the previous algorithm, our new method is very simple and does not rely on advanced data structures or random sampling techniques