Backbone Colouring of Graphs

Consider an undirected graph G and a subgraph of G, H. A q-backbone k-colouring of (G,H) is a mapping f: V(G) {1, 2, ..., k} such that G is properly coloured and for each edge of H, the colours of its endpoints differ by at least q. The minimum number k for which there is a backbone k-colouring of (G,H) is the backbone chromatic number, BBCq(G,H). It has been proved that backbone k-colouring of (G,T) is at most 4 if G is a connected C4-free planar graph or non-bipartite C5-free planar graph or Cj-free, j∈{6,7,8} planar graph without adjacent triangles. In this thesis we improve the results mentioned above and prove that 2-backbone k-colouring of any connected planar graphs without adjacent triangles is at most 4 by using a discharging method. In the second part of this thesis we further improve these results by proving that for any graph G with χ(G) ≥ 4, BBC(G,T) = χ(G). In fact, we prove the stronger result that a backbone tree T in G exists, such that ∀ uv ∈ T, |f(u)-f(v)|=2 or |f(u)-f(v)| ≥ k-2, k = χ(G). For the case that G is a planar graph, according to Four Colour Theorem, χ(G) = 4; so, BBC(G,T) = 4.

Application of Reptation Quantum Monte Carlo and Related Methods to LiH

This work investigates mathematical details and computational aspects of Metropolis-Hastings reptation quantum Monte Carlo and its variants, in addition to the Bounce method and its variants. The issues that concern us include the sensitivity of these algorithms' target densities to the position of the trial electron density along the reptile, time-reversal symmetry of the propagators, and the length of the reptile. We calculate the ground-state energy and one-electron properties of LiH at its equilibrium geometry for all these algorithms. The importance sampling is performed with a single-determinant large Slater-type orbitals (STO) basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Using the Bounce method in the calculation of non-energy-related properties, those represented by operators that do not commute with the Hamiltonian, is a novel work. We found that the unmodified Bounce gives good ground state energy and very good one-electron properties. We attribute this to its favourable time-reversal symmetry in its target density's Green's functions. Breaking this symmetry gives poorer results. Use of a short reptile in the Bounce method does not alter the quality of the results. This suggests that in future applications one can use a shorter reptile to cut down the computational time dramatically.