First principles simulation of materials properties

We have developed a hybrid, parallel computer code for calculating the electronic structure of both ordered and substitutionally disordered materials. By using PVM3.3, we can integrate into our local computer environment multiple parallel and vector supercomputers as well as high performance workstations. Without this approach, calculations of materials properties of large systems would be otherwise untenable due to a lack of computer resources. For example, we have determined the short-range order intensity and its electronic origin for the Ag-Mg alloy system, including an estimate of the order-disorder (spinodal) temperature. >