Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry

K. Tsereteli; S. Addepalli; J. Perez; J. A. Morales

Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry

K. Tsereteli, S. Addepalli, J. Perez, J. A. Morales

Chemistry and Biochemistry

Research output: Contribution to conference › Paper › peer-review

2 Scopus citations

Abstract

We report our ongoing implementation of the electron nuclear dynamics (END) theory as a multi domain grid service involving Globus toolkit, Avaki compute grid, and Avaki data grid. END provides a genuine quantum dynamics but recast in a generalized classical Hamiltonian format via coherent states (CS) parameterization. END simulations of chemical reactions demand several trajectory calculations in quantum phase space and naturally call for a grid solution. The current grid implementation is based on the suite of programs CSTechG, which has been tested for various architectures under different conditions involving file staging and several queuing techniques. Different components and services of the application and sample calculations for the H⁺ + CH ≡ CH reaction system are also presented.

Original language	English
Pages	469-472
Number of pages	4
State	Published - 2005
Event	12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005 - Fort Worth, TX, United States Duration: Jul 25 2005 → Jul 29 2005

Conference

Conference	12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005
Country/Territory	United States
City	Fort Worth, TX
Period	07/25/05 → 07/29/05

Cite this

Tsereteli, K., Addepalli, S., Perez, J., & Morales, J. A. (2005). Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry. 469-472. Paper presented at 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005, Fort Worth, TX, United States.

Tsereteli, K. ; Addepalli, S. ; Perez, J. et al. / Grid implementation of the electron nuclear dynamics theory : A coherent states chemistry. Paper presented at 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005, Fort Worth, TX, United States.4 p.

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author = "K. Tsereteli and S. Addepalli and J. Perez and Morales, {J. A.}",

year = "2005",

language = "English",

pages = "469--472",

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Tsereteli, K, Addepalli, S, Perez, J & Morales, JA 2005, 'Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry', Paper presented at 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005, Fort Worth, TX, United States, 07/25/05 - 07/29/05 pp. 469-472.

Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry. / Tsereteli, K.; Addepalli, S.; Perez, J. et al.
2005. 469-472 Paper presented at 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005, Fort Worth, TX, United States.

Research output: Contribution to conference › Paper › peer-review

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T2 - 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005

AU - Tsereteli, K.

AU - Addepalli, S.

AU - Perez, J.

AU - Morales, J. A.

PY - 2005

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N2 - We report our ongoing implementation of the electron nuclear dynamics (END) theory as a multi domain grid service involving Globus toolkit, Avaki compute grid, and Avaki data grid. END provides a genuine quantum dynamics but recast in a generalized classical Hamiltonian format via coherent states (CS) parameterization. END simulations of chemical reactions demand several trajectory calculations in quantum phase space and naturally call for a grid solution. The current grid implementation is based on the suite of programs CSTechG, which has been tested for various architectures under different conditions involving file staging and several queuing techniques. Different components and services of the application and sample calculations for the H+ + CH ≡ CH reaction system are also presented.

AB - We report our ongoing implementation of the electron nuclear dynamics (END) theory as a multi domain grid service involving Globus toolkit, Avaki compute grid, and Avaki data grid. END provides a genuine quantum dynamics but recast in a generalized classical Hamiltonian format via coherent states (CS) parameterization. END simulations of chemical reactions demand several trajectory calculations in quantum phase space and naturally call for a grid solution. The current grid implementation is based on the suite of programs CSTechG, which has been tested for various architectures under different conditions involving file staging and several queuing techniques. Different components and services of the application and sample calculations for the H+ + CH ≡ CH reaction system are also presented.

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Tsereteli K, Addepalli S, Perez J, Morales JA. Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry. 2005. Paper presented at 12th ISPE International Conference on Concurrent Engineering: Research and Applications - Next Generation Concurrent Engineering: Smart and Concurrent Integration of Product Data, Services, and Control Strategies, CE 2005, Fort Worth, TX, United States.

Grid implementation of the electron nuclear dynamics theory: A coherent states chemistry

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