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Direct Dynamics Simulations
July/August 2003 (vol. 5 no. 4)
pp. 36-44
William L. Hase, Wayne State University)
Kihyung Song, Korea National University of Education
Mark S. Gordon, Iowa State University

With today's improved computers, scientists can obtain the potential energy gradient for a classical trajectory by solving the time-independent Schr?dinger equation at each numerical integration step. The practicality of this approach—called a direct dynamics simulation?is enhanced by its use of linear scaling and semiempirical electronic structure methods.

Citation:
William L. Hase, Kihyung Song, Mark S. Gordon, "Direct Dynamics Simulations," Computing in Science and Engineering, vol. 5, no. 4, pp. 36-44, July-Aug. 2003, doi:10.1109/MCISE.2003.1208640
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