Steven D. Kenny

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An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the(More)
Wavefunctions for the homogeneous electron gas, a germanium pseudo-solid, and a germanium pseudo-atom are optimized using the method of variance minimization. New forms for the Jastrow factor which are convenient to optimize and may be evaluated rapidly are devised and tested and we stress the advantages of using expressions which are linear in the variable(More)
This paper focuses on the use of real-time visualization and computational steering techniques in molecular dynamics (MD) simulations of problems in materials science. Simulations of nanoindentation are mainly used to illustrate the interplay between the computational steering, real-time visualization and the scientific discovery process. We will describe a(More)
Achievement and behaviour in undergraduate mathematics:Personality is a better predictor than gender. This version is made available in accordance with publisher policies. Please cite only the published version using the reference above. Abstract We investigated two factors that predict students' achievement and behaviour in undergraduate mathematics:(More)
We review our recent work on developing and applying quantum Monte Carlo (QMC) methods to electronic systems. The \special k-points" method is introduced into QMC calculations as a method for reducing \independent par-ticle" nite size eeects. We also explain our new formulation of the Coulomb interaction which virtually eliminates so-called Coulomb nite(More)
We present results of parallel molecular dynamics simulations of nanoindentation and nanotribology experiments. The models we have developed describe both the sample and the indenter atomistically and model the effect of the cantilevers in an atomic force microscope through the use of springs. We show that the simulations are in good qualitative agreement(More)
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