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Issue No. 04 - July/August (2003 vol. 5)
ISSN: 1521-9615
pp: 36-44
William L. Hase , Wayne State University)
Kihyung Song , Korea National University of Education
Mark S. Gordon , Iowa State University
ABSTRACT
<p>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.</p>
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CITATION

W. L. Hase, M. S. Gordon and K. Song, "Direct Dynamics Simulations," in Computing in Science & Engineering, vol. 5, no. , pp. 36-44, 2003.
doi:10.1109/MCISE.2003.1208640
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