TY - GEN

T1 - Improving the performance of tensor matrix vector multiplication in cumulative reaction probability based quantum chemistry codes

AU - Kaushik, Dinesh

AU - Gropp, William

AU - Minkoff, Michael

AU - Smith, Barry

N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

PY - 2008

Y1 - 2008

N2 - Cumulative reaction probability (CRP) calculations provide a viable computational approach to estimate reaction rate coefficients. However, in order to give meaningful results these calculations should be done in many dimensions (ten to fifteen). This makes CRP codes memory intensive. For this reason, these codes use iterative methods to solve the linear systems, where a good fraction of the execution time is spent on matrix-vector multiplication. In this paper, we discuss the tensor product form of applying the system operator on a vector. This approach shows much better performance and provides huge savings in memory as compared to the explicit sparse representation of the system matrix.

AB - Cumulative reaction probability (CRP) calculations provide a viable computational approach to estimate reaction rate coefficients. However, in order to give meaningful results these calculations should be done in many dimensions (ten to fifteen). This makes CRP codes memory intensive. For this reason, these codes use iterative methods to solve the linear systems, where a good fraction of the execution time is spent on matrix-vector multiplication. In this paper, we discuss the tensor product form of applying the system operator on a vector. This approach shows much better performance and provides huge savings in memory as compared to the explicit sparse representation of the system matrix.

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U2 - 10.1007/978-3-540-89894-8_14

DO - 10.1007/978-3-540-89894-8_14

M3 - Conference contribution

AN - SCOPUS:58449097645

SN - 354089893X

SN - 9783540898931

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

SP - 120

EP - 130

BT - High Performance Computing - HiPC 2008 - 15th International Conference, Proceedings

PB - Springer-Verlag Berlin Heidelberg

T2 - 15th International Conference on High Performance Computing, HiPC 2008

Y2 - 17 December 2008 through 20 December 2008

ER -