| Autor: |
Andrew E. DePristo, David E. Sanders, Mark S. Stave, Leslie S. Perkins |
| Rok vydání: |
1992 |
| Předmět: |
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| Zdroj: |
Computer Physics Communications. 70:579-608 |
| ISSN: |
0010-4655 |
| DOI: |
10.1016/0010-4655(92)90118-i |
| Popis: |
We present the first version of SCT89, a general user-friendly program for performing molecular dynamics simulations of processes on metal surfaces. Incorporation of the recently developed MD/MC-CEM potential energy surface allows us to consistently treat systems containing up to four chemically distinct types of atoms. Techniques to efficiently calculate the interatomic forces from this complicated potential function are discussed in detail. Features such as interactively prompting for input parameters and creating its own input files provide a simplified user interface. The scope of problems which can be treated with SCT89 include the scattering of atoms and diatomic molecules from clean and adsorbate covered surfaces, diatomic adsorption/dissociation dynamics, and adsorbate overlayer dynamics. SCT89 provides performance in the 50 to 60 MFLOPS range on a Cray Y-MP and also performs well on the new generation of mini-supercomputers. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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