Name
Abstract | ||
|---|---|---|
With today's improved computers, scientists can obtain the potential energy gradient for a classical trajectory by solving the time-independent Schrödinger 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. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1109/MCISE.2003.1208640 | Computing in Science and Engineering |
Keywords | Field | DocType |
Computational modeling,Potential energy,Quantum computing,Schrodinger equation,Computer simulation,Nonlinear dynamical systems,Nonlinear equations,Solid modeling,Chemical analysis,Biological system modeling | Statistical physics,Electronic structure,Computational physics,Computer science,Linear scale,Numerical integration,Schrödinger equation,Computational science,Potential energy,Trajectory,Quantum dynamics | Journal |
Volume | Issue | ISSN |
5 | 4 | 1521-9615 |
Citations | PageRank | References |
1 | 0.71 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| William L. Hase | 1 | 3 | 2.59 |
| Kihyung Song | 2 | 1 | 0.71 |
| Mark S. Gordon | 3 | 283 | 25.73 |