9525885 Chelikowsky This computational materials science grant is co-funded by the Materials Theory Program in the Division of Materials Research and the New Technologies Program in the Advanced Scientific Computing Division. One principal investigator is a computational materials scientist while the other is a computational scientist. A primary objective of this research is to develop computer codes for materials modeling on advanced platforms which utilize the combined expertise of these two researchers. The goal of the research is to develop computational methods which fully utilize innovations in high performance computers in order to open new applications of electronic structure codes to complex materials. The focus of the research will be on real space methods through higher order finite difference techniques to electronic structure problems. Finite difference techniques coupled with ab initio pseudopotentials can provide a simple, yet accurate and efficacious, approach to complex systems. A few of the advantages of finite difference techniques over more traditional plane wave techniques include: finite difference techniques are far easier to implement than plane wave codes with no loss of accuracy, especially for parallel implementations; these techniques to not require the use of supercells for localized systems. No cell-cell interactions are present. Charged systems can be handled directly without artificial compensating backgrounds. Replication of vacuum is natural and minimized compared to extended basis sets; finite difference algorithms result in a minimum factor of 4-5 gain in speed over plane wave techniques for shared memory architectures. Significantly better performance is expected for massively parallel platforms; no fast-Fourier transforms are required. Global communications are minimized. Applications will center on electronic materials such as large clusters, liquids and amorphous s olids. Algorithm development will concentrate on designing parallel preconditioners for the eigenvalue problem, as well as the implementation of these techniques on various paralllel platforms. %%% This computational materials science grant is co-funded by the Materials Theory Program in the Division of Materials Research and the New Technologies Program in the Advanced Scientific Computing Division. One principal investigator is a computational materials scientist while the other is a computational scientist. A primary objective of this research is to develop computer codes for materials modeling on advanced platforms which utilize the combined expertise of these two researchers. The goal of the research is to develop computational methods which fully utilize innovations in high performance computers in order to open new applications of electronic structure codes to complex materials. ***
