Activities per year
A semiempirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second-moment tight-binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short-ranged pair potentials. Parameters for a model potential for caesium are derived and tested.
|Number of pages||9|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 1 May 2003|