Sally Bridgwater

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We discuss implementation of the lattice-switching Monte Carlo method (LSMC) as a binary sampling between two synchronized Markov chains exploring separated minima in the potential energy landscape. When expressed in this fashion, the generalization to more complex crystals is straightforward. We extend the LSMC method to a flexible model of linear alkanes,(More)
As machines get larger and scientific applications advance, it is more and more imperative to fully utilize high performance computing (HPC) capability. The complexity and changing landscape of parallel computers may lead to users being unable or unsure how to achieve optimal performance from their applications and fully utilize their HPC resources. The(More)
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