From crystal structure to properties of solids with the grid-enabled WIEN2k

WIEN2k, a widely used application in materials science, is taken as a representative example for grid computing. The electronic structure of a given solid can be calculated using the program package WIEN2k on the basis of quantum mechanics using density functional theory (DFT). Once the DFT equations are solved the electronic wave functions and the corresponding energy states are known, from which various properties can be derived that are of importance for many materials science problems. A realistic simulation of modern materials requires large system sizes and thus significant computational power. A grid environment can provide a proper platform but must deal with the complexity of such an application. The newly developed W2GRID attempts to provide the necessary middleware with the desired functionality for WIEN2k.