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

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

Research output: Contribution to conferencePaperpeer-review

2 Scopus citations


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.


Conference12th 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/TerritoryUnited States
CityFort Worth, TX


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