Issue No. 04 - July/August (2003 vol. 5)
William L. Hase , Wayne State University)
Kihyung Song , Korea National University of Education
Mark S. Gordon , Iowa State University
<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>
W. L. Hase, M. S. Gordon and K. Song, "Direct Dynamics Simulations," in Computing in Science & Engineering, vol. 5, no. , pp. 36-44, 2003.