Issue No. 04 - July/August (2003 vol. 5)
ISSN: 1521-9615
pp: 36-44
William L. Hase , Wayne State University)
Mark S. Gordon , Iowa State University
Kihyung Song , Korea National University of Education
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>
INDEX TERMS
CITATION
William L. Hase, Mark S. Gordon, Kihyung Song, "Direct Dynamics Simulations", Computing in Science & Engineering, vol. 5, no. , pp. 36-44, July/August 2003, doi:10.1109/MCISE.2003.1208640