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Direct dynamics simulations

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3 Author(s)
Hase, W.L. ; Dept. of Comput. Sci., Wayne State Univ., Detroit, MI, USA ; Song, Kihyung ; Gordon, M.S.

With today's improved computers, scientists can obtain the potential energy gradient for a classical trajectory by solving the time-independent Schrodinger 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.

Published in:

Computing in Science & Engineering  (Volume:5 ,  Issue: 4 )