Parallel methods and tools for predicting material properties

Authors:
Andreas Stathopoulos;Serdar Öğüt;Yousef Saad;James Chelikowsky;Hanchul Kim
Affiliations:
-;-;-;-;-
Venue:
Computing in Science and Engineering
Year:
2000

Citing 5
Cited 7

Generalizations of Davidson's method for computing eigenvalues of sparse symmetric matrices

SIAM Journal on Scientific and Statistical Computing
Multilevel filtering preconditioners: extensions to more general elliptic problems

SIAM Journal on Scientific and Statistical Computing - Special issue on iterative methods in numerical linear algebra
The symmetric eigenvalue problem

The symmetric eigenvalue problem
Parallel Multilevel Graph Partitioning

IPPS '96 Proceedings of the 10th International Parallel Processing Symposium
Data Structures, Computational, and Communication Kernels for Distributed Memory Sparse Iterative Solvers

PaCT '95 Proceedings of the 3rd International Conference on Parallel Computing Technologies

Algorithmic modifications to the Jacobi-Davidson parallel eigensolver to dynamically balance external CPU and memory load

ICS '01 Proceedings of the 15th international conference on Supercomputing
Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals

Journal of Computational Physics
Self-consistent-field calculations using Chebyshev-filtered subspace iteration

Journal of Computational Physics
Molecular polarizability of Si/Ge/GaAs semiconductors clusters

Journal of Computational Methods in Sciences and Engineering - Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I
A Multilevel Parallelization Framework for High-Order Stencil Computations

Euro-Par '09 Proceedings of the 15th International Euro-Par Conference on Parallel Processing
A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems

Journal of Computational Physics
Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters

The Journal of Supercomputing

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Abstract

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.