A Numerical Technique Based on Integrated RBFs for the System Evolution in Molecular Dynamics

作者：Mai Duy N^*; Tran Cong T; Phan Thien N

来源：Computer Modeling in Engineering & Sciences, 2011, 79(3-4): 223-236.

• molecular dynamics
• time evolution equation
• numerical solver
• radial basis functions

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-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.

• 出版日期2011-9