Title :
Direct dynamics simulations
Author :
Hase, William L. ; Song, Kihyung ; Gordon, Mark S.
Author_Institution :
Dept. of Comput. Sci., Wayne State Univ., Detroit, MI, USA
Abstract :
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.
Keywords :
Schrodinger equation; chemistry computing; potential energy surfaces; quantum chemistry; quantum theory; classical trajectory; direct dynamics simulation; linear scaling; numerical integration; potential energy gradient; semiempirical electronic structure methods; time-independent Schrodinger equation; Biological system modeling; Chemical analysis; Computational modeling; Computer simulation; Nonlinear dynamical systems; Nonlinear equations; Potential energy; Quantum computing; Schrodinger equation; Solid modeling;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCISE.2003.1208640
