Yan Liu^{1}, Xiong Zhang^{1}, K. Y. Sze^{2}, Min Wang^{1}

*CMES-Computer Modeling in Engineering & Sciences*, Vol.20, No.3, pp. 177-192, 2007, DOI:10.3970/cmes.2007.020.177

Abstract In molecular simulations, the frequencies of the low-frequency modes are many orders of magnitude lower than those of the high-frequency modes. Compared with the amplitudes of the low-frequency modes, the amplitudes of the high-frequency modes are often negligible and, thus, least interesting. As dictated by the period of the highest frequency mode, the critical time step for stable time integration can be significantly increased by suppressing the negligible high-frequency modes yet the solution remains virtually intact. In this light, a smoothed molecular dynamics (SMD) approach is proposed to eliminate the high-frequency modes from the dynamical system through the use of… More >