Publications

We describe a systematic approach to building ab initio tight-binding models and apply this to hexagonal metals Mg and Zr. Our models …
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A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two …
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We present a reformulation of the hairy-probe method forintroducing electronic open boundaries that is appropriate for steady-state …
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We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic …
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A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight …
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As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, …
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