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| Title: | A Numerical technique based on integrated RBFs for the system evolution in molecular dynamics | Authors: | Mai-Duy, N. Tran-Cong, T. Phan-Thien, N. |
Keywords: | Molecular dynamics Numerical solver Radial basis functions Time evolution equation |
Issue Date: | 2011 | Citation: | Mai-Duy, N.,Tran-Cong, T.,Phan-Thien, N. (2011). A Numerical technique based on integrated RBFs for the system evolution in molecular dynamics. CMES - Computer Modeling in Engineering and Sciences 79 (3-4) : 223-236. ScholarBank@NUS Repository. | Abstract: | This paper presents a new numerical technique for solving the evolution equations in molecular dynamics (MD). The variation of the MD system is represented by radial-basis-function (RBF) equations which are constructed using integrated multiquadric basis functions and point collocation. The proposed technique requires the evaluation of forces once per time step. Several examples are given to demonstrate the attractiveness of the present implementation. Copyright © 2011 Tech Science Press. | Source Title: | CMES - Computer Modeling in Engineering and Sciences | URI: | http://scholarbank.nus.edu.sg/handle/10635/54684 | ISSN: | 15261492 |
| Appears in Collections: | Staff Publications |
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