A Numerical Technique Based on Integrated RBFs for the System Evolution in Molecular Dynamics
N. Mai-Duy;  T. Tran-Cong;  N. Phan-Thien

doi:10.3970/cmes.2011.079.223
Source CMES: Computer Modeling in Engineering & Sciences, Vol. 79, No. 4, pp. 223-236, 2011
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Keywords molecular dynamics, time evolution equation, numerical solver, radial basis functions.
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.
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