Publications

We describe a systematic approach to building ab initio tight-binding models and apply this to hexagonal metals Mg and Zr. Our models …

A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two …

We present a reformulation of the hairy-probe method forintroducing electronic open boundaries that is appropriate for steady-state …

We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic …

A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight …

As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, …