Distance Powers and Distance Matrices of Integral Cayley Graphs over Abelian Groups

It is shown that distance powers of an integral Cayley graph over an abelian group are again integral Cayley graphs over that group. Moreover, it is proved that distance matrices of integral Cayley graphs over abelian groups have integral spectrum

Tree decomposition by eigenvectors

AbstractIn this work a composition–decomposition technique is presented that correlates tree eigenvectors with certain eigenvectors of an associated so-called skeleton forest. In particular, the matching properties of a skeleton determine the multiplicity of the corresponding tree eigenvalue. As an application a characterization of trees that admit eigenspace bases with entries only from the set {0,1,−1} is presented. Moreover, a result due to Nylen concerned with partitioning eigenvectors of tree pattern matrices is generalized

Surface stress of Ni adlayers on W(110): the critical role of the surface atomic structure

Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of the pseudomorphic and of several different possible 1x7 configurations for this system. For the 1x7 phase, we predict a different, more regular atomic structure than previously proposed based on surface x-ray diffraction. At the same time, we reproduce the unexpected experimental change of surface stress between the pseudomorphic and 1x7 configuration along the crystallographic surface direction which does not undergo density changes. We show that the observed behavior in the surface stress is dominated by the effect of a change in Ni adsorption/coordination sites on the W(110) surface.Comment: 14 pages, 3 figures Published in J. Phys.: Condens. Matter 24 (2012) 13500

Integral circulant graphs of prime power order with maximal energy

The energy of a graph is the sum of the moduli of the eigenvalues of its adjacency matrix. We study the energy of integral circulant graphs, also called gcd graphs, which can be characterized by their vertex count n and a set D of divisors of n in such a way that they have vertex set Zn and edge set {{a, b} : a, b in Zn; gcd(a - b, n) in D}. Using tools from convex optimization, we study the maximal energy among all integral circulant graphs of prime power order ps and varying divisor sets D. Our main result states that this maximal energy approximately lies between s(p - 1)p^(s-1) and twice this value. We construct suitable divisor sets for which the energy lies in this interval. We also characterize hyperenergetic integral circulant graphs of prime power order and exhibit an interesting topological property of their divisor sets.Comment: 25 page

Fast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions

Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Green's function formalisms for boundary values in the associated lattice elasticity problems. The computational efficiency is further enhanced by using a superparticle surface coarsening approximation. Atomic hoppings simulating surface diffusion are sampled using a multi-step acceptance-rejection algorithm. It utilizes quick estimates of the atomic elastic energies from extensively tabulated values modulated by the local strain. A parameter controls the compromise between accuracy and efficiency of the acceptance-rejection algorithm.Comment: 10 pages, 4 figures, submitted to Proceedings of Barrett Lectures 2007, Journal of Scientific Computin

The maximal energy of classes of integral circulant graphs

The energy of a graph is the sum of the moduli of the eigenvalues of its adjacency matrix. We study the energy of integral circulant graphs, also called gcd graphs, which can be characterized by their vertex count $n$ and a set $\cal D$ of divisors of $n$ in such a way that they have vertex set $\mathbb{Z}_n$ and edge set ${{a,b}: a,b\in\mathbb{Z}_n, \gcd(a-b,n)\in {\cal D}}$. For a fixed prime power $n=p^s$ and a fixed divisor set size $|{\cal D}| =r$, we analyze the maximal energy among all matching integral circulant graphs. Let $p^{a_1} < p^{a_2} < ... < p^{a_r}$ be the elements of ${\cal D}$. It turns out that the differences $d_i=a_{i+1}-a_{i}$ between the exponents of an energy maximal divisor set must satisfy certain balance conditions: (i) either all $d_i$ equal $q:=\frac{s-1}{r-1}$, or at most the two differences $[q]$ and $[q+1]$ may occur; %(for a certain $d$ depending on $r$ and $s$) (ii) there are rules governing the sequence $d_1,...,d_{r-1}$ of consecutive differences. For particular choices of $s$ and $r$ these conditions already guarantee maximal energy and its value can be computed explicitly.Comment: Discrete Applied Mathematics (2012