Parallel methods and tools for predicting material properties

The authors present a parallel implementation of an electronic-structure application on the Cray T3D and T3E. This implementation has enabled the authors to perform some breakthrough calculations, for example, predicting the optical properties of systems on the order of 1,000 atoms from first principles.

[1]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[2]  C.-C. Jay Kuo,et al.  Multilevel Filtering Preconditioners: Extensions to More General Elliptic Problems , 1992, SIAM J. Sci. Comput..

[3]  Leonard Kleinman,et al.  Efficacious Form for Model Pseudopotentials , 1982 .

[4]  Yousef Saad,et al.  Data Structures, Computational, and Communication Kernels for Distributed Memory Sparse Iterative Solvers , 1995, PaCT.

[5]  Galli,et al.  Real-space adaptive-coordinate electronic-structure calculations. , 1995, Physical review. B, Condensed matter.

[6]  B. Parlett.  The Symmetric Eigenvalue Problem , 1981 .

[7]  Philippe M. Fauchet,et al.  Porous Silicon: From Luminescence to LEDs , 1997 .

[8]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[9]  Steven G. Louie,et al.  Quantum theory of real materials , 1996 .

[10]  Sullivan,et al.  Large-scale electronic-structure calculations with multigrid acceleration. , 1995, Physical review. B, Condensed matter.

[11]  Efthimios Kaxiras,et al.  Adaptive coordinate, real-space electronic structure calculations on parallel computers☆ , 1996 .

[12]  Vipin Kumar,et al.  Parallel multilevel graph partitioning , 1996, Proceedings of International Conference on Parallel Processing.

[13]  Y. Saad,et al.  Algorithms for predicting the structural properties of clusters , 1995 .

[14]  N. H. March,et al.  Theory of the inhomogeneous electron gas , 1983 .

[15]  L. Canham.  Silicon quantum wire array fabrication by electrochemical and chemical dissolution of wafers , 1990 .

[16]  R. Morgan,et al.  Generalizations of Davidson's method for computing eigenvalues of sparse symmetric matrices , 1986 .

[17]  A. Stathopoulos,et al.  Solution of large eigenvalue problems in electronic structure calculations , 1996 .

[18]  Steven G. Louie,et al.  Quantum confinement and optical gaps in Si nanocrystals , 1997 .