Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutions

A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction correction (SIC) approximations. The immersion energies calculated using these methods, as functions of the background density of the jellium, are found to lie within 1eV of each other with minima in approximately the same positions. The DFT results show overbinding relative to the VQMC result. The immersion energies also suggest an improved performance of the SIC over the LSDA relative to the VQMC results. The atom-induced density is also calculated and shows a difference between the methods, with a more extended Friedel oscillation in the case of the VQMC result.Comment: 16 pages, 9 Postscript figure

Reducing SS- duality to TT- duality

The infrared limit of $D=4,~~N=4$ Yang-Mills theory with compact gauge group $G$ compactified on a two-torus is governed by an effective superconformal field theory. We conjecture that this is a certain orbifold involving the maximal torus of $G$. Yang-Mills $S$-duality makes predictions for all correlators of this effective conformal field theory. These predictions are shown to be implied by the standard $T$-duality of the conformal field theory. Consequently, Montonen-Olive duality between electric and magnetic states reduces to the standard two-dimensional duality between momentum and winding states.Comment: 13 pages, harvmac, no figures. (Some Comments added. Some references added.

Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC

We have simulated the ultrahigh-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to 3000 K, are relevant to extreme-temperature applications of ZrC. Mechanisms are identified on a first-principles basis that considerably enhance or suppress heat transport at high temperature, including strain, anharmonic phonon renormalization, and four-phonon scattering. The extent to which boundary confinement and isotope scattering effects lower thermal conductivity is predicted

Impact of sublethal levels of environmental pollutants found in sewage sludge on a novel Caenorhabditis elegans model biosensor

Peer reviewedPublisher PD

Theory and simulation of ultra-high-temperature ceramics

At Imperial College our group contributes theory and simulation advances to the Materials for Extreme Environments (XMat) project. Our research supports experiment and industry by developing and applying new high-temperature modelling techniques. These techniques are broad-ranging, from CALPHAD and DFT, to interatomic potentials and analytic models. Here we present advances on each approach and re-cover highlights including: - the release of MEAMfit, the interatomic potential fitting code - the development of the TU-TILD approach, for fast and full-order anharmonic thermodynamics [1] - a new first-principles-assisted CALPHAD assessment of ZrC - analytic models of strain and anharmonicity in carbides and borides - ab initio prediction of intrinsic defects at ultra-high temperatures - first principles heat and charge transport predictions for carbides Further, we summarise ongoing developments from the theory and simulation group, such as on first principles MAX phase thermodynamics Please click Additional Files below to see the full abstract

D-brane Construction of the 5D NHEK Dual

Extremal but non-supersymmetric charged black holes with SU(2)_L spin in IIB string theory compactified to five dimensions on K^3 x S^1 are considered. These have a near-horizon or NHEK region with an enhanced SL(2,R)_L conformal symmetry. It is shown that the NHEK geometry has a second, inequivalent, asymptotically flat extension in which the radius of the S^1 becomes infinite but the radius of the angular circles of SU(2)_L orbits approach a constant. The asymptotic charges associated to the second solution identify it as a 5D D1-D5-Taub-NUT black string with certain nonzero worldvolume charge densities, temperatures and chemical potentials. The dual of the NHEK geometry is then identified as an IR limit of this wrapped brane configuration.Comment: 11 page

Dynamics of M-Theory Cosmology

A complete global analysis of spatially-flat, four-dimensional cosmologies derived from the type IIA string and M-theory effective actions is presented. A non--trivial Ramond-Ramond sector is included. The governing equations are written as a dynamical system. Asymptotically, the form fields are dynamically negligible, but play a crucial role in determining the possible intermediate behaviour of the solutions (i.e. the nature of the equilibrium points). The only past-attracting solution (source in the system) may be interpreted in the eleven-dimensional setting in terms of flat space. This source is unstable to the introduction of spatial curvature.Comment: 13 pages, 4 Postscript figures, uses graphics.sty, submitted to Phys. Rev.

Microscopic Realization of the Kerr/CFT Correspondence

Supersymmetric M/string compactifications to five dimensions contain BPS black string solutions with magnetic graviphoton charge P and near-horizon geometries which are quotients of AdS_3 x S^2. The holographic duals are typically known 2D CFTs with central charges c_L=c_R=6P^3 for large P. These same 5D compactifications also contain non-BPS but extreme Kerr-Newman black hole solutions with SU(2)_L spin J_L and electric graviphoton charge Q obeying Q^3 \leq J_L^2. It is shown that in the maximally charged limit Q^3 -> J_L^2, the near-horizon geometry coincides precisely with the right-moving temperature T_R=0 limit of the black string with magnetic charge P=J_L^{1/3}. The known dual of the latter is identified as the c_L=c_R=6J_L CFT predicted by the Kerr/CFT correspondence. Moreover, at linear order away from maximality, one finds a T_R \neq 0 quotient of the AdS_3 factor of the black string solution and the associated thermal CFT entropy reproduces the linearly sub-maximal Kerr-Newman entropy. Beyond linear order, for general Q^3<J_L^2, one has a finite-temperature quotient of a warped deformation of the magnetic string geometry. The corresponding dual deformation of the magnetic string CFT potentially supplies, for the general case, the c_L=c_R=6J_L CFT predicted by Kerr/CFT.Comment: 18 pages, no figure

The First New Zealanders? An Alternative Interpretation of Stable Isotope Data from Wairau Bar, New Zealand.

PLOS ONE Volume 8 includes an article “The First New Zealanders: Patterns of Diet and Mobility Revealed through Isotope Analysis”. The paper proposes that burial groups within the settlement phase site of Wairau Bar differ in terms of dietary stable isotopes and 87Sr/86Sr. The authors argue this difference is probably due to one group being a founding population while the other burials are later. Here we review the work of Kinaston et al. and present an alternative analysis and interpretation of the isotopic data. Treating the isotope data independently from cultural and biological factors we find that sex best explains dietary variation. Our reassessment of 87Sr/86Sr confirms the authors original finding of high mobility of early New Zealanders but suggests a larger range of individuals should be considered ‘non-local’ on current evidence

On a Clique-Based Integer Programming Formulation of Vertex Colouring with Applications in Course Timetabling

Vertex colouring is a well-known problem in combinatorial optimisation, whose alternative integer programming formulations have recently attracted considerable attention. This paper briefly surveys seven known formulations of vertex colouring and introduces a formulation of vertex colouring using a suitable clique partition of the graph. This formulation is applicable in timetabling applications, where such a clique partition of the conflict graph is given implicitly. In contrast with some alternatives, the presented formulation can also be easily extended to accommodate complex performance indicators (``soft constraints'') imposed in a number of real-life course timetabling applications. Its performance depends on the quality of the clique partition, but encouraging empirical results for the Udine Course Timetabling problem are reported